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

C31H38N6O7S — CID 59312806

IUPAC(1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCN(C)C(=O)N3C2)cc(-c2ccccc2)n1
InChIInChI=1S/C31H38N6O7S/c1-36-15-9-4-3-8-12-21-18-31(21,28(39)35-45(41,42)23-13-14-23)34-27(38)25-16-22(19-37(25)30(36)40)44-26-17-24(32-29(33-26)43-2)20-10-6-5-7-11-20/h5-8,10-12,17,21-23,25H,3-4,9,13-16,18-19H2,1-2H3,(H,34,38)(H,35,39)/b12-8-/t21-,22+,25-,31+/m0/s1
InChIKeyGEDIWGRYYAILFT-QSEUAIPRSA-N
MW638.75 g/mol
LogP2.25
Rot. Bonds7

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

(1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 59312806) has the molecular formula C31H38N6O7S and a molecular weight of 638.75 g/mol. Its IUPAC name is (1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-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,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID59312806
Molecular FormulaC31H38N6O7S
Molecular Weight638.75 g/mol
Exact Mass638.25
IUPAC Name(1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCN(C)C(=O)N3C2)cc(-c2ccccc2)n1
InChIInChI=1S/C31H38N6O7S/c1-36-15-9-4-3-8-12-21-18-31(21,28(39)35-45(41,42)23-13-14-23)34-27(38)25-16-22(19-37(25)30(36)40)44-26-17-24(32-29(33-26)43-2)20-10-6-5-7-11-20/h5-8,10-12,17,21-23,25H,3-4,9,13-16,18-19H2,1-2H3,(H,34,38)(H,35,39)/b12-8-/t21-,22+,25-,31+/m0/s1
InChIKeyGEDIWGRYYAILFT-QSEUAIPRSA-N
XLogP2.25
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-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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Related Compounds

(1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 70881266
(1S,4R,6S,7Z,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinazolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 70315998
(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 59312836
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-14-[(4-methoxyphenyl)methyl]-18-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59312849
(1S,4R,6R,7Z,18R)-14-[(4-methoxyphenyl)methyl]-18-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59312853
(1R,4R,6S,15R,17R)-N-cyclopropylsulfonyl-17-(2,6-dimethoxypyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90757456
(7E)-N-cyclopropylsulfonyl-17-[6-methoxy-5-(4-methoxyphenyl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 67387464
(1S,4R,6S,17R)-N-cyclopropylsulfonyl-17-[6-methoxy-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 90774271
(4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 173296849
(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
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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-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,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 59312806) is (1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-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,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-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,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCN(C)C(=O)N3C2)cc(-c2ccccc2)n1.
What is the InChIKey of (1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-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 GEDIWGRYYAILFT-QSEUAIPRSA-N. The full InChI is InChI=1S/C31H38N6O7S/c1-36-15-9-4-3-8-12-21-18-31(21,28(39)35-45(41,42)23-13-14-23)34-27(38)25-16-22(19-37(25)30(36)40)44-26-17-24(32-29(33-26)43-2)20-10-6-5-7-11-20/h5-8,10-12,17,21-23,25H,3-4,9,13-16,18-19H2,1-2H3,(H,34,38)(H,35,39)/b12-8-/t21-,22+,25-,31+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-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 638.75 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-(2-methoxy-6-phenylpyrimidin-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 59312806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).