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

C36H41N5O7S — CID 44589538

IUPAC(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-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(C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C36H41N5O7S/c1-40-17-9-4-3-8-12-24-21-36(24,34(43)39-49(45,46)27-14-15-27)38-33(42)31-19-26(22-41(31)35(40)44)48-32-20-29(23-10-6-5-7-11-23)37-30-18-25(47-2)13-16-28(30)32/h5-8,10-13,16,18,20,24,26-27,31H,3-4,9,14-15,17,19,21-22H2,1-2H3,(H,38,42)(H,39,43)/b12-8-/t24-,26-,31+,36-/m1/s1
InChIKeyHPDLESJVQRKYOU-XXYXIWIZSA-N
MW687.82 g/mol
LogP4.01
Rot. Bonds7

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

(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 44589538) has the molecular formula C36H41N5O7S and a molecular weight of 687.82 g/mol. Its IUPAC name is (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID44589538
Molecular FormulaC36H41N5O7S
Molecular Weight687.82 g/mol
Exact Mass687.27
IUPAC Name(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-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(C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C36H41N5O7S/c1-40-17-9-4-3-8-12-24-21-36(24,34(43)39-49(45,46)27-14-15-27)38-33(42)31-19-26(22-41(31)35(40)44)48-32-20-29(23-10-6-5-7-11-23)37-30-18-25(47-2)13-16-28(30)32/h5-8,10-13,16,18,20,24,26-27,31H,3-4,9,14-15,17,19,21-22H2,1-2H3,(H,38,42)(H,39,43)/b12-8-/t24-,26-,31+,36-/m1/s1
InChIKeyHPDLESJVQRKYOU-XXYXIWIZSA-N
XLogP4.01
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-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 (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 44589538) is (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-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(C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is HPDLESJVQRKYOU-XXYXIWIZSA-N. The full InChI is InChI=1S/C36H41N5O7S/c1-40-17-9-4-3-8-12-24-21-36(24,34(43)39-49(45,46)27-14-15-27)38-33(42)31-19-26(22-41(31)35(40)44)48-32-20-29(23-10-6-5-7-11-23)37-30-18-25(47-2)13-16-28(30)32/h5-8,10-13,16,18,20,24,26-27,31H,3-4,9,14-15,17,19,21-22H2,1-2H3,(H,38,42)(H,39,43)/b12-8-/t24-,26-,31+,36-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 687.82 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 44589538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).