methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate

C31H35N3O3 — CID 155697433

IUPACmethyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)c1
InChIInChI=1S/C31H35N3O3/c1-20-14-21-16-22(15-20)19-31(2,18-21)24-9-11-25(12-10-24)34-29(35)23-6-4-7-26(17-23)33-28-27(30(36)37-3)8-5-13-32-28/h4-13,17,20-22H,14-16,18-19H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyLRVCKSLCIYTXIQ-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.97
Rot. Bonds6

About methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate

methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate (PubChem CID 155697433) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
PubChem CID155697433
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Namemethyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)c1
InChIInChI=1S/C31H35N3O3/c1-20-14-21-16-22(15-20)19-31(2,18-21)24-9-11-25(12-10-24)34-29(35)23-6-4-7-26(17-23)33-28-27(30(36)37-3)8-5-13-32-28/h4-13,17,20-22H,14-16,18-19H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyLRVCKSLCIYTXIQ-UHFFFAOYSA-N
XLogP6.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9868726, Example 73
CID 121267845
US9868726, Example 74
CID 121267862
Nicotinic acid, 2-(4-biphenylylamino)-
CID 214598
Prop-2-enyl 2-(1-adamantylamino)pyridine-3-carboxylate
CID 118705754
Methyl 2-(adamantane-1-carbonylamino)pyridine-3-carboxylate
CID 155558946
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(6-acetamido-3-pyridinyl)benzoate
CID 166628947
[(1S,5S)-3-ethyl-9-methylidene-3-azabicyclo[3.3.1]nonan-1-yl]methyl 2-(2-acetamido-4-pyridinyl)benzoate
CID 166634977
US9868726, Example 76
CID 121267838
Methyl 2-(2-(naphthalen-1-yl)acetamido)nicotinate
CID 52947422
US20250090540, Example I-3
CID 176509953
[2-(2,4-Dimethylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2361502
[2-(4-Butylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2372477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate (CID 155697433) is methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate is COC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)c1.
What is the InChIKey of methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The InChIKey is LRVCKSLCIYTXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-20-14-21-16-22(15-20)19-31(2,18-21)24-9-11-25(12-10-24)34-29(35)23-6-4-7-26(17-23)33-28-27(30(36)37-3)8-5-13-32-28/h4-13,17,20-22H,14-16,18-19H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate?
methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 155697433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).