(10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C121H123N29O10 — CID 159493375

About (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 159493375) has the molecular formula C121H123N29O10 and a molecular weight of 2143.51 g/mol. Its IUPAC name is (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

• Compound Name: (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• PubChem CID: 159493375
• Molecular Formula: C121H123N29O10
• Molecular Weight: 2143.51 g/mol
• Exact Mass: 2142.00
• IUPAC Name: (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• SMILES: CCCn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCC[C@@H](C)O3)cn1.CCCn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCC[C@H](C)O3)cn1.Cc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCC[C@@H](C)O3)cn1.Cc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCC[C@H](C)O3)cn1.[C-]#[N+]c1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nccn1CCC[C@H](C)O2
• InChI: InChI=1S/2C26H28N6O2.2C24H24N6O2.C21H19N5O2/c2*1-3-12-32-17-20(16-28-32)19-9-10-23-21(15-19)26(33)30-24-8-4-7-22(29-24)25-27-11-14-31(25)13-5-6-18(2)34-23;2*1-16-14-30(15-26-16)18-8-9-21-19(13-18)24(31)28-22-7-3-6-20(27-22)23-25-10-12-29(23)11-4-5-17(2)32-21;1-14-5-4-11-26-12-10-23-20(26)17-6-3-7-19(24-17)25-21(27)16-13-15(22-2)8-9-18(16)28-14/h2*4,7-11,14-18H,3,5-6,12-13H2,1-2H3,(H,29,30,33);2*3,6-10,12-15,17H,4-5,11H2,1-2H3,(H,27,28,31);3,6-10,12-14H,4-5,11H2,1H3,(H,24,25,27)/t2*18-;2*17-;14-/m10100/s1
• InChIKey: LYLYEYUZAUTVPA-ABCBCSSFSA-N
• XLogP: 22.88
• TPSA: 420.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 8
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.51
LogP ≤ 5	22.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The IUPAC name of (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 159493375) is (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

What is the SMILES notation for (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The canonical SMILES for (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is CCCn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCC[C@@H](C)O3)cn1.CCCn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCC[C@H](C)O3)cn1.Cc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCC[C@@H](C)O3)cn1.Cc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCC[C@H](C)O3)cn1.[C-]#[N+]c1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nccn1CCC[C@H](C)O2.

What is the InChIKey of (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The InChIKey is LYLYEYUZAUTVPA-ABCBCSSFSA-N. The full InChI is InChI=1S/2C26H28N6O2.2C24H24N6O2.C21H19N5O2/c2*1-3-12-32-17-20(16-28-32)19-9-10-23-21(15-19)26(33)30-24-8-4-7-22(29-24)25-27-11-14-31(25)13-5-6-18(2)34-23;2*1-16-14-30(15-26-16)18-8-9-21-19(13-18)24(31)28-22-7-3-6-20(27-22)23-25-10-12-29(23)11-4-5-17(2)32-21;1-14-5-4-11-26-12-10-23-20(26)17-6-3-7-19(24-17)25-21(27)16-13-15(22-2)8-9-18(16)28-14/h2*4,7-11,14-18H,3,5-6,12-13H2,1-2H3,(H,29,30,33);2*3,6-10,12-15,17H,4-5,11H2,1-2H3,(H,27,28,31);3,6-10,12-14H,4-5,11H2,1H3,(H,24,25,27)/t2*18-;2*17-;14-/m10100/s1.

What are the key properties of (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

(10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 2143.51 g/mol, XLogP of 22.88, 8 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-15-isocyano-10-methyl-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(4-methylimidazol-1-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10S)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(10R)-10-methyl-15-(1-propylpyrazol-4-yl)-11-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 159493375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).