N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide

C43H48N6O — CID 67761476

IUPACN-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(C=CC(=O)N(Cc3ccc(Cn4c(C)nc5cnccc54)cc3)C3CCCCC3)n2)cc1
InChIInChI=1S/C43H48N6O/c1-32-13-19-36(20-14-32)39(24-28-47-26-6-7-27-47)40-12-8-9-37(46-40)21-22-43(50)49(38-10-4-3-5-11-38)31-35-17-15-34(16-18-35)30-48-33(2)45-41-29-44-25-23-42(41)48/h8-9,12-25,29,38H,3-7,10-11,26-28,30-31H2,1-2H3/b22-21?,39-24+
InChIKeyKSMDZUDEIVSCFP-BDQBXZGSSA-N
MW664.90 g/mol
LogP8.39
Rot. Bonds11

About N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide

N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide (PubChem CID 67761476) has the molecular formula C43H48N6O and a molecular weight of 664.90 g/mol. Its IUPAC name is N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
PubChem CID67761476
Molecular FormulaC43H48N6O
Molecular Weight664.90 g/mol
Exact Mass664.39
IUPAC NameN-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(C=CC(=O)N(Cc3ccc(Cn4c(C)nc5cnccc54)cc3)C3CCCCC3)n2)cc1
InChIInChI=1S/C43H48N6O/c1-32-13-19-36(20-14-32)39(24-28-47-26-6-7-27-47)40-12-8-9-37(46-40)21-22-43(50)49(38-10-4-3-5-11-38)31-35-17-15-34(16-18-35)30-48-33(2)45-41-29-44-25-23-42(41)48/h8-9,12-25,29,38H,3-7,10-11,26-28,30-31H2,1-2H3/b22-21?,39-24+
InChIKeyKSMDZUDEIVSCFP-BDQBXZGSSA-N
XLogP8.39
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide (CID 67761476) is N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide is Cc1ccc(/C(=C\CN2CCCC2)c2cccc(C=CC(=O)N(Cc3ccc(Cn4c(C)nc5cnccc54)cc3)C3CCCCC3)n2)cc1.
What is the InChIKey of N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is KSMDZUDEIVSCFP-BDQBXZGSSA-N. The full InChI is InChI=1S/C43H48N6O/c1-32-13-19-36(20-14-32)39(24-28-47-26-6-7-27-47)40-12-8-9-37(46-40)21-22-43(50)49(38-10-4-3-5-11-38)31-35-17-15-34(16-18-35)30-48-33(2)45-41-29-44-25-23-42(41)48/h8-9,12-25,29,38H,3-7,10-11,26-28,30-31H2,1-2H3/b22-21?,39-24+.
What are the key properties of N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?
N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 664.90 g/mol, XLogP of 8.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]methyl]-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 67761476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).