(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

C36H46N6O7S2 — CID 25141096

IUPAC(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C36H46N6O7S2/c1-22(2)29-21-50-32(38-29)28-19-30(25-12-11-24(48-5)18-27(25)37-28)49-17-13-26-31(43)40-36(33(44)41-51(46,47)35(3)14-15-35)20-23(36)10-8-6-7-9-16-42(4)34(45)39-26/h8,10-12,18-19,21-23,26H,6-7,9,13-17,20H2,1-5H3,(H,39,45)(H,40,43)(H,41,44)/b10-8-/t23-,26+,36-/m1/s1
InChIKeyCKPYISGGKNCBOP-QKTQXBGTSA-N
MW738.93 g/mol
LogP4.88
Rot. Bonds10

About (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (PubChem CID 25141096) has the molecular formula C36H46N6O7S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
PubChem CID25141096
Molecular FormulaC36H46N6O7S2
Molecular Weight738.93 g/mol
Exact Mass738.29
IUPAC Name(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3nc(C(C)C)cs3)nc2c1
InChIInChI=1S/C36H46N6O7S2/c1-22(2)29-21-50-32(38-29)28-19-30(25-12-11-24(48-5)18-27(25)37-28)49-17-13-26-31(43)40-36(33(44)41-51(46,47)35(3)14-15-35)20-23(36)10-8-6-7-9-16-42(4)34(45)39-26/h8,10-12,18-19,21-23,26H,6-7,9,13-17,20H2,1-5H3,(H,39,45)(H,40,43)(H,41,44)/b10-8-/t23-,26+,36-/m1/s1
InChIKeyCKPYISGGKNCBOP-QKTQXBGTSA-N
XLogP4.88
TPSA168.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.93
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The IUPAC name of (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (CID 25141096) is (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.
What is the SMILES notation for (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The canonical SMILES for (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3nc(C(C)C)cs3)nc2c1.
What is the InChIKey of (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The InChIKey is CKPYISGGKNCBOP-QKTQXBGTSA-N. The full InChI is InChI=1S/C36H46N6O7S2/c1-22(2)29-21-50-32(38-29)28-19-30(25-12-11-24(48-5)18-27(25)37-28)49-17-13-26-31(43)40-36(33(44)41-51(46,47)35(3)14-15-35)20-23(36)10-8-6-7-9-16-42(4)34(45)39-26/h8,10-12,18-19,21-23,26H,6-7,9,13-17,20H2,1-5H3,(H,39,45)(H,40,43)(H,41,44)/b10-8-/t23-,26+,36-/m1/s1.
What are the key properties of (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide has a molecular weight of 738.93 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is sourced from PubChem (CID 25141096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).