(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C36H45ClN8O7S — CID 122195872

IUPAC(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(C)C)nn3)nc2c1Cl
InChIInChI=1S/C36H45ClN8O7S/c1-21(2)25-20-45(42-40-25)29-17-28(24-11-12-27(51-5)30(37)31(24)38-29)52-23-16-26-32(46)43(4)15-9-7-6-8-10-22-18-36(22,39-34(48)44(26)19-23)33(47)41-53(49,50)35(3)13-14-35/h8,10-12,17,20-23,26H,6-7,9,13-16,18-19H2,1-5H3,(H,39,48)(H,41,47)/b10-8+/t22-,23+,26+,36-/m1/s1
InChIKeyAVUYZJDXXSBAMY-GBWRUWQISA-N
MW769.32 g/mol
LogP4.09
Rot. Bonds8

About (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 122195872) has the molecular formula C36H45ClN8O7S and a molecular weight of 769.32 g/mol. Its IUPAC name is (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID122195872
Molecular FormulaC36H45ClN8O7S
Molecular Weight769.32 g/mol
Exact Mass768.28
IUPAC Name(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(C)C)nn3)nc2c1Cl
InChIInChI=1S/C36H45ClN8O7S/c1-21(2)25-20-45(42-40-25)29-17-28(24-11-12-27(51-5)30(37)31(24)38-29)52-23-16-26-32(46)43(4)15-9-7-6-8-10-22-18-36(22,39-34(48)44(26)19-23)33(47)41-53(49,50)35(3)13-14-35/h8,10-12,17,20-23,26H,6-7,9,13-16,18-19H2,1-5H3,(H,39,48)(H,41,47)/b10-8+/t22-,23+,26+,36-/m1/s1
InChIKeyAVUYZJDXXSBAMY-GBWRUWQISA-N
XLogP4.09
TPSA177.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.32
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 122195872) is (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(C)C)nn3)nc2c1Cl.
What is the InChIKey of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is AVUYZJDXXSBAMY-GBWRUWQISA-N. The full InChI is InChI=1S/C36H45ClN8O7S/c1-21(2)25-20-45(42-40-25)29-17-28(24-11-12-27(51-5)30(37)31(24)38-29)52-23-16-26-32(46)43(4)15-9-7-6-8-10-22-18-36(22,39-34(48)44(26)19-23)33(47)41-53(49,50)35(3)13-14-35/h8,10-12,17,20-23,26H,6-7,9,13-16,18-19H2,1-5H3,(H,39,48)(H,41,47)/b10-8+/t22-,23+,26+,36-/m1/s1.
What are the key properties of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 769.32 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-(4-propan-2-yltriazol-1-yl)quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 122195872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).