(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

C33H43N5O8S — CID 163461460

IUPAC(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
SMILESCOc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCN(C)C(=O)[C@@H]4C3)nc(OC)n2)cc1
InChIInChI=1S/C33H43N5O8S/c1-38-15-7-5-4-6-8-21-19-33(21,31(41)37-47(42,43)24-13-14-24)36-29(39)25-16-23(17-26(25)30(38)40)46-28-18-27(34-32(35-28)45-3)20-9-11-22(44-2)12-10-20/h9-12,18,21,23-26H,4-8,13-17,19H2,1-3H3,(H,36,39)(H,37,41)/t21-,23-,25-,26-,33-/m1/s1
InChIKeyBOYBOQMLRXOHJR-PTVVQDJESA-N
MW669.80 g/mol
LogP2.84
Rot. Bonds8

About (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

(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 (PubChem CID 163461460) has the molecular formula C33H43N5O8S and a molecular weight of 669.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163461460
Molecular FormulaC33H43N5O8S
Molecular Weight669.80 g/mol
Exact Mass669.28
IUPAC Name(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
SMILESCOc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCN(C)C(=O)[C@@H]4C3)nc(OC)n2)cc1
InChIInChI=1S/C33H43N5O8S/c1-38-15-7-5-4-6-8-21-19-33(21,31(41)37-47(42,43)24-13-14-24)36-29(39)25-16-23(17-26(25)30(38)40)46-28-18-27(34-32(35-28)45-3)20-9-11-22(44-2)12-10-20/h9-12,18,21,23-26H,4-8,13-17,19H2,1-3H3,(H,36,39)(H,37,41)/t21-,23-,25-,26-,33-/m1/s1
InChIKeyBOYBOQMLRXOHJR-PTVVQDJESA-N
XLogP2.84
TPSA166.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.80
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
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,4R,6R,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(6-propan-2-yl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadecane-4-carboxamide
CID 129035227
(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,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
(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
(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-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
(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,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
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCCN(C)C(=O)[C@@H]4C3)nc(OC)n2)cc1.
What is the InChIKey of (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?
The InChIKey is BOYBOQMLRXOHJR-PTVVQDJESA-N. The full InChI is InChI=1S/C33H43N5O8S/c1-38-15-7-5-4-6-8-21-19-33(21,31(41)37-47(42,43)24-13-14-24)36-29(39)25-16-23(17-26(25)30(38)40)46-28-18-27(34-32(35-28)45-3)20-9-11-22(44-2)12-10-20/h9-12,18,21,23-26H,4-8,13-17,19H2,1-3H3,(H,36,39)(H,37,41)/t21-,23-,25-,26-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 669.80 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163461460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).