cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C122H166N14O4S — CID 158508875

About cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 158508875) has the molecular formula C122H166N14O4S and a molecular weight of 1924.83 g/mol. Its IUPAC name is cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
• PubChem CID: 158508875
• Molecular Formula: C122H166N14O4S
• Molecular Weight: 1924.83 g/mol
• Exact Mass: 1923.29
• IUPAC Name: cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
• SMILES: C=C(C)N1CC[C@]23CCN(C)[C@H](Cc4ccc(C)cc42)[C@@H]3C1.CNC(=S)N1CC[C@]23CCN(C)[C@H](Cc4ccc(O)cc42)[C@@H]3C1.Cc1ccc2c(c1)[C@@]13CCN(C(=O)C(C)C)C[C@H]1[C@@H](C2)N(C)CC3.Cc1ccc2c(c1)[C@@]13CCN(C(=O)C4CC4)C[C@H]1[C@@H](C2)N(C)CC3.Cc1ccc2c(c1)[C@@]13CCN(C(=O)Nc4ccccc4)C[C@H]1[C@@H](C2)N(C)CC3.Cc1ccc2c(c1)[C@@]13CCN(C)C[C@H]1[C@@H](C2)N(C)CC3
• InChI: InChI=1S/C24H29N3O.C21H28N2O.C21H30N2O.C20H28N2.C18H25N3OS.C18H26N2/c1-17-8-9-18-15-22-21-16-27(23(28)25-19-6-4-3-5-7-19)13-11-24(21,20(18)14-17)10-12-26(22)2;1-14-3-4-16-12-19-18-13-23(20(24)15-5-6-15)10-8-21(18,17(16)11-14)7-9-22(19)2;1-14(2)20(24)23-10-8-21-7-9-22(4)19(18(21)13-23)12-16-6-5-15(3)11-17(16)21;1-14(2)22-10-8-20-7-9-21(4)19(18(20)13-22)12-16-6-5-15(3)11-17(16)20;1-19-17(23)21-8-6-18-5-7-20(2)16(15(18)11-21)9-12-3-4-13(22)10-14(12)18;1-13-4-5-14-11-17-16-12-19(2)8-6-18(16,15(14)10-13)7-9-20(17)3/h3-9,14,21-22H,10-13,15-16H2,1-2H3,(H,25,28);3-4,11,15,18-19H,5-10,12-13H2,1-2H3;5-6,11,14,18-19H,7-10,12-13H2,1-4H3;5-6,11,18-19H,1,7-10,12-13H2,2-4H3;3-4,10,15-16,22H,5-9,11H2,1-2H3,(H,19,23);4-5,10,16-17H,6-9,11-12H2,1-3H3/t21-,22+,24+;2*18-,19+,21+;18-,19+,20+;15-,16+,18+;16-,17+,18-/m000000/s1
• InChIKey: HKUKYGPVCACWTJ-AFEJKJMDSA-N
• XLogP: 17.31
• TPSA: 134.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.83
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?

The IUPAC name of cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 158508875) is cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

What is the SMILES notation for cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?

The canonical SMILES for cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is C=C(C)N1CC[C@]23CCN(C)[C@H](Cc4ccc(C)cc42)[C@@H]3C1.CNC(=S)N1CC[C@]23CCN(C)[C@H](Cc4ccc(O)cc42)[C@@H]3C1.Cc1ccc2c(c1)[C@@]13CCN(C(=O)C(C)C)C[C@H]1[C@@H](C2)N(C)CC3.Cc1ccc2c(c1)[C@@]13CCN(C(=O)C4CC4)C[C@H]1[C@@H](C2)N(C)CC3.Cc1ccc2c(c1)[C@@]13CCN(C(=O)Nc4ccccc4)C[C@H]1[C@@H](C2)N(C)CC3.Cc1ccc2c(c1)[C@@]13CCN(C)C[C@H]1[C@@H](C2)N(C)CC3.

What is the InChIKey of cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?

The InChIKey is HKUKYGPVCACWTJ-AFEJKJMDSA-N. The full InChI is InChI=1S/C24H29N3O.C21H28N2O.C21H30N2O.C20H28N2.C18H25N3OS.C18H26N2/c1-17-8-9-18-15-22-21-16-27(23(28)25-19-6-4-3-5-7-19)13-11-24(21,20(18)14-17)10-12-26(22)2;1-14-3-4-16-12-19-18-13-23(20(24)15-5-6-15)10-8-21(18,17(16)11-14)7-9-22(19)2;1-14(2)20(24)23-10-8-21-7-9-22(4)19(18(21)13-23)12-16-6-5-15(3)11-17(16)21;1-14(2)22-10-8-20-7-9-21(4)19(18(20)13-22)12-16-6-5-15(3)11-17(16)20;1-19-17(23)21-8-6-18-5-7-20(2)16(15(18)11-21)9-12-3-4-13(22)10-14(12)18;1-13-4-5-14-11-17-16-12-19(2)8-6-18(16,15(14)10-13)7-9-20(17)3/h3-9,14,21-22H,10-13,15-16H2,1-2H3,(H,25,28);3-4,11,15,18-19H,5-10,12-13H2,1-2H3;5-6,11,14,18-19H,7-10,12-13H2,1-4H3;5-6,11,18-19H,1,7-10,12-13H2,2-4H3;3-4,10,15-16,22H,5-9,11H2,1-2H3,(H,19,23);4-5,10,16-17H,6-9,11-12H2,1-3H3/t21-,22+,24+;2*18-,19+,21+;18-,19+,20+;15-,16+,18+;16-,17+,18-/m000000/s1.

What are the key properties of cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?

cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 1924.83 g/mol, XLogP of 17.31, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]methanone;1-[(1S,9R,10S)-4,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropan-1-one;(1S,9R,10S)-4,17-dimethyl-N-phenyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxamide;(1S,9R,10S)-4,17-dimethyl-12-prop-1-en-2-yl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9R,10S)-4-hydroxy-N,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbothioamide;(1R,9R,10S)-4,12,17-trimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 158508875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).