(1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C43H56N8O10S — CID 66822640

About (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 66822640) has the molecular formula C43H56N8O10S and a molecular weight of 877.03 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 66822640
• Molecular Formula: C43H56N8O10S
• Molecular Weight: 877.03 g/mol
• Exact Mass: 876.38
• IUPAC Name: (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CNC(=O)Cn1ccc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(OC(C)C)nc5c(C)c(OC)ccc45)CN3C2=O)n1
• InChI: InChI=1S/C43H56N8O10S/c1-25(2)60-36-21-34(29-14-15-33(59-6)26(3)37(29)46-36)61-28-20-32-39(54)47-43(41(56)49-62(57,58)42(4)17-18-42)22-27(43)12-10-8-7-9-11-13-31(40(55)51(32)23-28)45-38(53)30-16-19-50(48-30)24-35(52)44-5/h10,12,14-16,19,21,25,27-28,31-32H,7-9,11,13,17-18,20,22-24H2,1-6H3,(H,44,52)(H,45,53)(H,47,54)(H,49,56)/t27-,28-,31+,32+,43-/m1/s1
• InChIKey: VQHGOTJOKHNKPX-MXMMNSCXSA-N
• XLogP: 2.82
• TPSA: 229.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.03
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 66822640) is (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CNC(=O)Cn1ccc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(OC(C)C)nc5c(C)c(OC)ccc45)CN3C2=O)n1.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is VQHGOTJOKHNKPX-MXMMNSCXSA-N. The full InChI is InChI=1S/C43H56N8O10S/c1-25(2)60-36-21-34(29-14-15-33(59-6)26(3)37(29)46-36)61-28-20-32-39(54)47-43(41(56)49-62(57,58)42(4)17-18-42)22-27(43)12-10-8-7-9-11-13-31(40(55)51(32)23-28)45-38(53)30-16-19-50(48-30)24-35(52)44-5/h10,12,14-16,19,21,25,27-28,31-32H,7-9,11,13,17-18,20,22-24H2,1-6H3,(H,44,52)(H,45,53)(H,47,54)(H,49,56)/t27-,28-,31+,32+,43-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 877.03 g/mol, XLogP of 2.82, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[[1-[2-(methylamino)-2-oxoethyl]pyrazole-3-carbonyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 66822640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).