1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone

C31H36N6O2 — CID 67346236

IUPAC1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc3cc4c(cc3[nH]2)C[C@H]2N(C(=O)c3ccc5nc[nH]c5c3)CC[C@]4(C)C2(C)C)CC1
InChIInChI=1S/C31H36N6O2/c1-18(38)36-10-7-19(8-11-36)28-34-25-14-21-15-27-30(2,3)31(4,22(21)16-26(25)35-28)9-12-37(27)29(39)20-5-6-23-24(13-20)33-17-32-23/h5-6,13-14,16-17,19,27H,7-12,15H2,1-4H3,(H,32,33)(H,34,35)/t27-,31+/m1/s1
InChIKeyHLWGNSODYYGFQD-JOMNFKBKSA-N
MW524.67 g/mol
LogP4.92
Rot. Bonds2

About 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone

1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone (PubChem CID 67346236) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone
PubChem CID67346236
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc3cc4c(cc3[nH]2)C[C@H]2N(C(=O)c3ccc5nc[nH]c5c3)CC[C@]4(C)C2(C)C)CC1
InChIInChI=1S/C31H36N6O2/c1-18(38)36-10-7-19(8-11-36)28-34-25-14-21-15-27-30(2,3)31(4,22(21)16-26(25)35-28)9-12-37(27)29(39)20-5-6-23-24(13-20)33-17-32-23/h5-6,13-14,16-17,19,27H,7-12,15H2,1-4H3,(H,32,33)(H,34,35)/t27-,31+/m1/s1
InChIKeyHLWGNSODYYGFQD-JOMNFKBKSA-N
XLogP4.92
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone
CID 77270676
3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
CID 67344629
[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone
CID 58375146
10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
CID 67346123
3H-benzimidazol-5-yl-(5-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methanone
CID 67344296
(1S)-10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile
CID 126493806
1-[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-2,2,2-trifluoroethanone
CID 58375234
3H-benzimidazol-5-yl-[(1S,9R)-6-fluoro-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343757
3H-benzimidazol-5-yl-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 146024703
3H-indol-5-yl-[(1S,13R)-1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
CID 58375200
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone (CID 67346236) is 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc3cc4c(cc3[nH]2)C[C@H]2N(C(=O)c3ccc5nc[nH]c5c3)CC[C@]4(C)C2(C)C)CC1.
What is the InChIKey of 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone?
The InChIKey is HLWGNSODYYGFQD-JOMNFKBKSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-18(38)36-10-7-19(8-11-36)28-34-25-14-21-15-27-30(2,3)31(4,22(21)16-26(25)35-28)9-12-37(27)29(39)20-5-6-23-24(13-20)33-17-32-23/h5-6,13-14,16-17,19,27H,7-12,15H2,1-4H3,(H,32,33)(H,34,35)/t27-,31+/m1/s1.
What are the key properties of 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone?
1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone has a molecular weight of 524.67 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67346236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).