4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide

C31H39N3O3 — CID 155063218

IUPAC4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1cc(-c2cccc(N(CC34CCC(C(=O)NC5CC5)(CC3)C4)C(=O)C3CCCCC3)c2)ccn1
InChIInChI=1S/C31H39N3O3/c1-37-27-19-24(12-17-32-27)23-8-5-9-26(18-23)34(28(35)22-6-3-2-4-7-22)21-30-13-15-31(20-30,16-14-30)29(36)33-25-10-11-25/h5,8-9,12,17-19,22,25H,2-4,6-7,10-11,13-16,20-21H2,1H3,(H,33,36)
InChIKeyDZHREEPWIRKIKQ-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.90
Rot. Bonds8

About 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide

4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 155063218) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide
PubChem CID155063218
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1cc(-c2cccc(N(CC34CCC(C(=O)NC5CC5)(CC3)C4)C(=O)C3CCCCC3)c2)ccn1
InChIInChI=1S/C31H39N3O3/c1-37-27-19-24(12-17-32-27)23-8-5-9-26(18-23)34(28(35)22-6-3-2-4-7-22)21-30-13-15-31(20-30,16-14-30)29(36)33-25-10-11-25/h5,8-9,12,17-19,22,25H,2-4,6-7,10-11,13-16,20-21H2,1H3,(H,33,36)
InChIKeyDZHREEPWIRKIKQ-UHFFFAOYSA-N
XLogP5.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]pent-4-enoate
CID 154683788
3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide
CID 154683326
N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
CID 164775914
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-methoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide
CID 154683824
N-cyclohexyl-2-methoxypyridine-4-carboxamide
CID 110848962
2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171473895
N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
CID 142430677
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-(5-methoxy-3-pyridinyl)phenyl]cyclohexanecarboxamide
CID 126696428
N-cyclohexyl-2-[(2-methoxy-4-pyridinyl)methylamino]propanamide
CID 62990615
4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide
CID 170150395
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 155063284
methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate
CID 140902095

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide (CID 155063218) is 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide is COc1cc(-c2cccc(N(CC34CCC(C(=O)NC5CC5)(CC3)C4)C(=O)C3CCCCC3)c2)ccn1.
What is the InChIKey of 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is DZHREEPWIRKIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-37-27-19-24(12-17-32-27)23-8-5-9-26(18-23)34(28(35)22-6-3-2-4-7-22)21-30-13-15-31(20-30,16-14-30)29(36)33-25-10-11-25/h5,8-9,12,17-19,22,25H,2-4,6-7,10-11,13-16,20-21H2,1H3,(H,33,36).
What are the key properties of 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide?
4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 501.67 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 155063218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).