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

C40H50ClN7O8S — CID 53235122

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

(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 53235122) has the molecular formula C40H50ClN7O8S and a molecular weight of 824.40 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 53235122
• Molecular Formula: C40H50ClN7O8S
• Molecular Weight: 824.40 g/mol
• Exact Mass: 823.31
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1c(Cl)ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc12
• InChI: InChI=1S/C40H50ClN7O8S/c1-23(2)55-33-20-32(27-13-14-28(41)24(3)34(27)43-33)56-26-19-31-36(50)44-40(38(52)46-57(53,54)39(4)16-17-39)21-25(40)11-9-7-6-8-10-12-30(37(51)48(31)22-26)42-35(49)29-15-18-47(5)45-29/h9,11,13-15,18,20,23,25-26,30-31H,6-8,10,12,16-17,19,21-22H2,1-5H3,(H,42,49)(H,44,50)(H,46,52)/b11-9-/t25-,26-,30+,31+,40-/m1/s1
• InChIKey: ICVMBJWENHQUNE-KRWCESPZSA-N
• XLogP: 4.26
• TPSA: 190.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.40
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 53235122) is (1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-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,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1c(Cl)ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccn(C)n5)C(=O)N4C3)cc(OC(C)C)nc12.

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

The InChIKey is ICVMBJWENHQUNE-KRWCESPZSA-N. The full InChI is InChI=1S/C40H50ClN7O8S/c1-23(2)55-33-20-32(27-13-14-28(41)24(3)34(27)43-33)56-26-19-31-36(50)44-40(38(52)46-57(53,54)39(4)16-17-39)21-25(40)11-9-7-6-8-10-12-30(37(51)48(31)22-26)42-35(49)29-15-18-47(5)45-29/h9,11,13-15,18,20,23,25-26,30-31H,6-8,10,12,16-17,19,21-22H2,1-5H3,(H,42,49)(H,44,50)(H,46,52)/b11-9-/t25-,26-,30+,31+,40-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 824.40 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 53235122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).