(1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C36H41N5O7S — CID 91265195

IUPAC(1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(N)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C36H41N5O7S/c1-47-24-12-15-27-31(19-24)38-30(22-9-5-4-6-10-22)20-32(27)48-25-17-28-29(18-25)34(43)41(37)16-8-3-2-7-11-23-21-36(23,39-33(28)42)35(44)40-49(45,46)26-13-14-26/h4-7,9-12,15,19-20,23,25-26,28-29H,2-3,8,13-14,16-18,21,37H2,1H3,(H,39,42)(H,40,44)/t23-,25-,28-,29-,36-/m1/s1
InChIKeyNATIFOVSFUGKDU-RGSXOXHSSA-N
MW687.82 g/mol
LogP3.61
Rot. Bonds7

About (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 91265195) has the molecular formula C36H41N5O7S and a molecular weight of 687.82 g/mol. Its IUPAC name is (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID91265195
Molecular FormulaC36H41N5O7S
Molecular Weight687.82 g/mol
Exact Mass687.27
IUPAC Name(1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(N)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C36H41N5O7S/c1-47-24-12-15-27-31(19-24)38-30(22-9-5-4-6-10-22)20-32(27)48-25-17-28-29(18-25)34(43)41(37)16-8-3-2-7-11-23-21-36(23,39-33(28)42)35(44)40-49(45,46)26-13-14-26/h4-7,9-12,15,19-20,23,25-26,28-29H,2-3,8,13-14,16-18,21,37H2,1H3,(H,39,42)(H,40,44)/t23-,25-,28-,29-,36-/m1/s1
InChIKeyNATIFOVSFUGKDU-RGSXOXHSSA-N
XLogP3.61
TPSA170.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 11296925
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
CID 59990358
CID 59990358
(1R,4S,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 24897709
(7Z)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67405397
(1R,4R,6S,7Z,15R,17R)-13-(dimethylamino)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 70317024
(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 91333097
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91118801
(1R,4S,12Z,14S)-N-cyclopropylsulfonyl-4-[2-(7-methoxy-2-phenylquinolin-4-yl)oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
CID 162197790
(1S,4R,6R,7Z,14R,18R)-14-[2-(cyclopentylamino)-2-oxoethyl]-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367454
(1S,4R,6S,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90964526

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 91265195) is (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCN(N)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is NATIFOVSFUGKDU-RGSXOXHSSA-N. The full InChI is InChI=1S/C36H41N5O7S/c1-47-24-12-15-27-31(19-24)38-30(22-9-5-4-6-10-22)20-32(27)48-25-17-28-29(18-25)34(43)41(37)16-8-3-2-7-11-23-21-36(23,39-33(28)42)35(44)40-49(45,46)26-13-14-26/h4-7,9-12,15,19-20,23,25-26,28-29H,2-3,8,13-14,16-18,21,37H2,1H3,(H,39,42)(H,40,44)/t23-,25-,28-,29-,36-/m1/s1.
What are the key properties of (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 687.82 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 91265195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).