(1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C35H44N8O7S2 — CID 25142900

IUPAC(1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[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]5/C=C\CCCCN(N)C(=O)N4C3)cc(-c3cnc(NC(C)C)s3)nc2c1
InChIInChI=1S/C35H44N8O7S2/c1-20(2)38-33-37-18-30(51-33)27-16-29(25-12-9-22(49-3)14-26(25)39-27)50-23-15-28-31(44)40-35(32(45)41-52(47,48)24-10-11-24)17-21(35)8-6-4-5-7-13-43(36)34(46)42(28)19-23/h6,8-9,12,14,16,18,20-21,23-24,28H,4-5,7,10-11,13,15,17,19,36H2,1-3H3,(H,37,38)(H,40,44)(H,41,45)/b8-6-/t21-,23-,28+,35+/m1/s1
InChIKeyVVEVKFQIXYQLKA-UFYPAIIWSA-N
MW752.92 g/mol
LogP3.53
Rot. Bonds9

About (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 25142900) has the molecular formula C35H44N8O7S2 and a molecular weight of 752.92 g/mol. Its IUPAC name is (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID25142900
Molecular FormulaC35H44N8O7S2
Molecular Weight752.92 g/mol
Exact Mass752.28
IUPAC Name(1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[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]5/C=C\CCCCN(N)C(=O)N4C3)cc(-c3cnc(NC(C)C)s3)nc2c1
InChIInChI=1S/C35H44N8O7S2/c1-20(2)38-33-37-18-30(51-33)27-16-29(25-12-9-22(49-3)14-26(25)39-27)50-23-15-28-31(44)40-35(32(45)41-52(47,48)24-10-11-24)17-21(35)8-6-4-5-7-13-43(36)34(46)42(28)19-23/h6,8-9,12,14,16,18,20-21,23-24,28H,4-5,7,10-11,13,15,17,19,36H2,1-3H3,(H,37,38)(H,40,44)(H,41,45)/b8-6-/t21-,23-,28+,35+/m1/s1
InChIKeyVVEVKFQIXYQLKA-UFYPAIIWSA-N
XLogP3.53
TPSA198.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 44580217
(7Z)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66870817
(1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90816496
CID 59990358
CID 59990358
(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
(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
(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91431596
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
(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
CID 90914540
CID 90914540
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 25142900) is (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[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]5/C=C\CCCCN(N)C(=O)N4C3)cc(-c3cnc(NC(C)C)s3)nc2c1.
What is the InChIKey of (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is VVEVKFQIXYQLKA-UFYPAIIWSA-N. The full InChI is InChI=1S/C35H44N8O7S2/c1-20(2)38-33-37-18-30(51-33)27-16-29(25-12-9-22(49-3)14-26(25)39-27)50-23-15-28-31(44)40-35(32(45)41-52(47,48)24-10-11-24)17-21(35)8-6-4-5-7-13-43(36)34(46)42(28)19-23/h6,8-9,12,14,16,18,20-21,23-24,28H,4-5,7,10-11,13,15,17,19,36H2,1-3H3,(H,37,38)(H,40,44)(H,41,45)/b8-6-/t21-,23-,28+,35+/m1/s1.
What are the key properties of (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 752.92 g/mol, XLogP of 3.53, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,7Z,17R)-13-amino-N-cyclopropylsulfonyl-17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 25142900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).