3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide

C31H37N5O3 — CID 167350048

IUPAC3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3cccnc3C(=O)NC3CCC(NCCCOC)CC3)cc12
InChIInChI=1S/C31H37N5O3/c1-21(19-32)20-35-29-27-18-23(8-7-22(27)9-14-28(29)39-3)26-6-4-15-34-30(26)31(37)36-25-12-10-24(11-13-25)33-16-5-17-38-2/h4,6-9,14-15,18,24-25,33,35H,1,5,10-13,16-17,20H2,2-3H3,(H,36,37)
InChIKeyWMTBSHPCXUFQPF-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.07
Rot. Bonds12

About 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide

3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide (PubChem CID 167350048) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide
PubChem CID167350048
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide
SMILESC=C(C#N)CNc1c(OC)ccc2ccc(-c3cccnc3C(=O)NC3CCC(NCCCOC)CC3)cc12
InChIInChI=1S/C31H37N5O3/c1-21(19-32)20-35-29-27-18-23(8-7-22(27)9-14-28(29)39-3)26-6-4-15-34-30(26)31(37)36-25-12-10-24(11-13-25)33-16-5-17-38-2/h4,6-9,14-15,18,24-25,33,35H,1,5,10-13,16-17,20H2,2-3H3,(H,36,37)
InChIKeyWMTBSHPCXUFQPF-UHFFFAOYSA-N
XLogP5.07
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 162526715
N-[(1R,3R)-3-acetamidocyclohexyl]-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]pyridine-2-carboxamide
CID 166914815
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[(3S)-1-methylpiperidin-3-yl]pyridine-2-carboxamide
CID 162527301
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyrimidine-4-carboxamide
CID 162526559
2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-methylpyridine-4-carboxamide
CID 162527069
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(1-methyl-2-oxopiperidin-4-yl)pyridine-2-carboxamide
CID 162527594
2-[[[7-(4-formylpyrimidin-2-yl)-2-(2-methoxyethoxy)naphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-N,4-N,4-N-trimethylcyclohexane-1,4-diamine
CID 162527168
2-[8-(2-cyanoprop-2-enylamino)-7-propan-2-yloxynaphthalen-2-yl]-N-(1-methylpiperidin-4-yl)pyrimidine-4-carboxamide
CID 162528122
4-amino-6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162526989
6-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 162528123
2-[[[7-(5-formyl-1,3-thiazol-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile;1-methylpiperidin-4-amine
CID 162526624
N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide
CID 167350018

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide (CID 167350048) is 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide is C=C(C#N)CNc1c(OC)ccc2ccc(-c3cccnc3C(=O)NC3CCC(NCCCOC)CC3)cc12.
What is the InChIKey of 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide?
The InChIKey is WMTBSHPCXUFQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-21(19-32)20-35-29-27-18-23(8-7-22(27)9-14-28(29)39-3)26-6-4-15-34-30(26)31(37)36-25-12-10-24(11-13-25)33-16-5-17-38-2/h4,6-9,14-15,18,24-25,33,35H,1,5,10-13,16-17,20H2,2-3H3,(H,36,37).
What are the key properties of 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide?
3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-N-[4-(3-methoxypropylamino)cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 167350048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).