(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

C33H41N5O8S — CID 59312836

IUPAC(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
SMILESCOc1cccc(-c2cc(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)[C@@H]4C3)nc(OC)n2)c1
InChIInChI=1S/C33H41N5O8S/c1-38-14-7-5-4-6-10-21-19-33(21,31(41)37-47(42,43)24-12-13-24)36-29(39)25-16-23(17-26(25)30(38)40)46-28-18-27(34-32(35-28)45-3)20-9-8-11-22(15-20)44-2/h6,8-11,15,18,21,23-26H,4-5,7,12-14,16-17,19H2,1-3H3,(H,36,39)(H,37,41)/b10-6-/t21-,23+,25+,26+,33+/m0/s1
InChIKeyDRPNBBVSDNIHFG-ODTYTIGYSA-N
MW667.79 g/mol
LogP2.62
Rot. Bonds8

About (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

(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 (PubChem CID 59312836) has the molecular formula C33H41N5O8S and a molecular weight of 667.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59312836
Molecular FormulaC33H41N5O8S
Molecular Weight667.79 g/mol
Exact Mass667.27
IUPAC Name(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
SMILESCOc1cccc(-c2cc(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)[C@@H]4C3)nc(OC)n2)c1
InChIInChI=1S/C33H41N5O8S/c1-38-14-7-5-4-6-10-21-19-33(21,31(41)37-47(42,43)24-12-13-24)36-29(39)25-16-23(17-26(25)30(38)40)46-28-18-27(34-32(35-28)45-3)20-9-8-11-22(15-20)44-2/h6,8-11,15,18,21,23-26H,4-5,7,12-14,16-17,19H2,1-3H3,(H,36,39)(H,37,41)/b10-6-/t21-,23+,25+,26+,33+/m0/s1
InChIKeyDRPNBBVSDNIHFG-ODTYTIGYSA-N
XLogP2.62
TPSA166.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.79
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,4R,6R,7Z,15R,17R)-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-carboxylic acid
CID 59312858
(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
(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
(1R,4R,6R,15R,17R)-N-cyclopropylsulfonyl-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide
CID 163461460
(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
ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 70881313
(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
(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
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 66908360
(1R,4R,6S,7Z,16R,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-14-methyl-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 118401552
(7Z)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 141253598
17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 75277252

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(-c2cc(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)[C@@H]4C3)nc(OC)n2)c1.
What is the InChIKey of (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?
The InChIKey is DRPNBBVSDNIHFG-ODTYTIGYSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-38-14-7-5-4-6-10-21-19-33(21,31(41)37-47(42,43)24-12-13-24)36-29(39)25-16-23(17-26(25)30(38)40)46-28-18-27(34-32(35-28)45-3)20-9-8-11-22(15-20)44-2/h6,8-11,15,18,21,23-26H,4-5,7,12-14,16-17,19H2,1-3H3,(H,36,39)(H,37,41)/b10-6-/t21-,23+,25+,26+,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 667.79 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59312836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).