(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H47N7O6S — CID 91331452

About (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91331452) has the molecular formula C37H47N7O6S and a molecular weight of 717.89 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91331452
• Molecular Formula: C37H47N7O6S
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.33
• IUPAC Name: (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4C=CCCCCC[C@H](Nc4ccccc4)C(=O)N3C2)nc2ccncc21
• InChI: InChI=1S/C37H47N7O6S/c1-24(2)44-31-22-38-19-16-28(31)40-35(44)50-27-20-30-32(45)41-37(34(47)42-51(48,49)36(3)17-18-36)21-25(37)12-8-5-4-6-11-15-29(33(46)43(30)23-27)39-26-13-9-7-10-14-26/h7-10,12-14,16,19,22,24-25,27,29-30,39H,4-6,11,15,17-18,20-21,23H2,1-3H3,(H,41,45)(H,42,47)/t25-,27-,29+,30+,37-/m1/s1
• InChIKey: LWMQKXHIARODQD-YBMRMCCVSA-N
• XLogP: 4.23
• TPSA: 164.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91331452) is (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4C=CCCCCC[C@H](Nc4ccccc4)C(=O)N3C2)nc2ccncc21.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is LWMQKXHIARODQD-YBMRMCCVSA-N. The full InChI is InChI=1S/C37H47N7O6S/c1-24(2)44-31-22-38-19-16-28(31)40-35(44)50-27-20-30-32(45)41-37(34(47)42-51(48,49)36(3)17-18-36)21-25(37)12-8-5-4-6-11-15-29(33(46)43(30)23-27)39-26-13-9-7-10-14-26/h7-10,12-14,16,19,22,24-25,27,29-30,39H,4-6,11,15,17-18,20-21,23H2,1-3H3,(H,41,45)(H,42,47)/t25-,27-,29+,30+,37-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 717.89 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(3-propan-2-ylimidazo[4,5-c]pyridin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91331452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).