N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide

C29H31N5O3 — CID 166914815

IUPACN-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3cccc(C(=O)N[C@@H]4CCC[C@@H](NC(C)=O)C4)n3)cc12
InChIInChI=1S/C29H31N5O3/c1-18(16-30)17-31-28-24-14-21(11-10-20(24)12-13-27(28)37-3)25-8-5-9-26(34-25)29(36)33-23-7-4-6-22(15-23)32-19(2)35/h5,8-14,22-23,31H,1,4,6-7,15,17H2,2-3H3,(H,32,35)(H,33,36)/t22-,23-/m1/s1
InChIKeyVPHHBMIEOKBIJK-DHIUTWEWSA-N
MW497.60 g/mol
LogP4.58
Rot. Bonds8

About N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide

N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide (PubChem CID 166914815) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide
PubChem CID166914815
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3cccc(C(=O)N[C@@H]4CCC[C@@H](NC(C)=O)C4)n3)cc12
InChIInChI=1S/C29H31N5O3/c1-18(16-30)17-31-28-24-14-21(11-10-20(24)12-13-27(28)37-3)25-8-5-9-26(34-25)29(36)33-23-7-4-6-22(15-23)32-19(2)35/h5,8-14,22-23,31H,1,4,6-7,15,17H2,2-3H3,(H,32,35)(H,33,36)/t22-,23-/m1/s1
InChIKeyVPHHBMIEOKBIJK-DHIUTWEWSA-N
XLogP4.58
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide 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

6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[(3R)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527733
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[(3S)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527301
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(1-methyl-2-oxopiperidin-4-yl)pyridine-2-carboxamide
CID 162527594
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 162526715
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[2-(methylamino)-2-oxoethyl]pyridine-2-carboxamide
CID 162526582
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 162528123
N-[(3R)-1-acetylpiperidin-3-yl]-6-[8-(2-cyanopropylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide
CID 166914661
4-amino-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162526989
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyridine-4-carboxamide
CID 162527069
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
CID 162526559
3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide
CID 167350048
6-[7-carbamoyl-8-(2-cyanoprop-2-enylamino)naphthalen-2-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 162526809

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide (CID 166914815) is N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide is C=C(C#N)CNc1c(OC)ccc2ccc(-c3cccc(C(=O)N[C@@H]4CCC[C@@H](NC(C)=O)C4)n3)cc12.
What is the InChIKey of N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide?
The InChIKey is VPHHBMIEOKBIJK-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-18(16-30)17-31-28-24-14-21(11-10-20(24)12-13-27(28)37-3)25-8-5-9-26(34-25)29(36)33-23-7-4-6-22(15-23)32-19(2)35/h5,8-14,22-23,31H,1,4,6-7,15,17H2,2-3H3,(H,32,35)(H,33,36)/t22-,23-/m1/s1.
What are the key properties of N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide?
N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166914815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).