(1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C32H45N3O4 — CID 170367072

IUPAC(1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(C#N)c(OC2CCC(C)(C)CC2)cc1C(=O)N(C)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C32H45N3O4/c1-31(2)13-9-23(10-14-31)39-25-17-24(26(38-5)16-22(25)18-33)30(37)35(4)28-21-8-7-20(15-21)27(28)29(36)34-19-32(3)11-6-12-32/h16-17,20-21,23,27-28H,6-15,19H2,1-5H3,(H,34,36)/t20-,21+,27+,28-/m1/s1
InChIKeyMCHCIXURNUOLBL-KWYNOQLMSA-N
MW535.73 g/mol
LogP5.71
Rot. Bonds8

About (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170367072) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170367072
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Name(1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(C#N)c(OC2CCC(C)(C)CC2)cc1C(=O)N(C)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C32H45N3O4/c1-31(2)13-9-23(10-14-31)39-25-17-24(26(38-5)16-22(25)18-33)30(37)35(4)28-21-8-7-20(15-21)27(28)29(36)34-19-32(3)11-6-12-32/h16-17,20-21,23,27-28H,6-15,19H2,1-5H3,(H,34,36)/t20-,21+,27+,28-/m1/s1
InChIKeyMCHCIXURNUOLBL-KWYNOQLMSA-N
XLogP5.71
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 170367072) is (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(C#N)c(OC2CCC(C)(C)CC2)cc1C(=O)N(C)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is MCHCIXURNUOLBL-KWYNOQLMSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-31(2)13-9-23(10-14-31)39-25-17-24(26(38-5)16-22(25)18-33)30(37)35(4)28-21-8-7-20(15-21)27(28)29(36)34-19-32(3)11-6-12-32/h16-17,20-21,23,27-28H,6-15,19H2,1-5H3,(H,34,36)/t20-,21+,27+,28-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 535.73 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[4-cyano-5-(4,4-dimethylcyclohexyl)oxy-2-methoxybenzoyl]-methylamino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170367072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).