(E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide

C25H31N5O — CID 167099312

IUPAC(E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide
SMILESCc1ccc2nc(C(C)C)cc(NC3CCC(NC(=O)/C=C/c4cnc[nH]4)CC3)c2c1
InChIInChI=1S/C25H31N5O/c1-16(2)23-13-24(21-12-17(3)4-10-22(21)30-23)28-18-5-7-19(8-6-18)29-25(31)11-9-20-14-26-15-27-20/h4,9-16,18-19H,5-8H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/b11-9+
InChIKeyNAJNIHUNQYSBLE-PKNBQFBNSA-N
MW417.56 g/mol
LogP4.94
Rot. Bonds6

About (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide

(E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide (PubChem CID 167099312) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide
PubChem CID167099312
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name(E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide
SMILESCc1ccc2nc(C(C)C)cc(NC3CCC(NC(=O)/C=C/c4cnc[nH]4)CC3)c2c1
InChIInChI=1S/C25H31N5O/c1-16(2)23-13-24(21-12-17(3)4-10-22(21)30-23)28-18-5-7-19(8-6-18)29-25(31)11-9-20-14-26-15-27-20/h4,9-16,18-19H,5-8H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/b11-9+
InChIKeyNAJNIHUNQYSBLE-PKNBQFBNSA-N
XLogP4.94
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174011113
CID 174011113
N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 167099478
4-iodo-1-methyl-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]pyrazole-3-carboxamide
CID 167099239
(E)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 167099445
N,6-dimethyl-2-propan-2-ylquinolin-4-amine
CID 62202007
3-(1H-imidazol-5-yl)-N-methylprop-2-enamide
CID 91343948
N-[4-[(2-tert-butyl-6-methylquinolin-4-yl)amino]cyclohexyl]-3-(1-fluoroethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 167099552
(E)-N-cyclopropyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9210143
N-[4-[(2-tert-butyl-6-methylquinolin-4-yl)amino]cyclohexyl]furan-3-carboxamide
CID 167099451
N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]-1H-indazole-7-carboxamide
CID 167099537
3-(2,4-dimethylphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109928
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide (CID 167099312) is (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide is Cc1ccc2nc(C(C)C)cc(NC3CCC(NC(=O)/C=C/c4cnc[nH]4)CC3)c2c1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide?
The InChIKey is NAJNIHUNQYSBLE-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H31N5O/c1-16(2)23-13-24(21-12-17(3)4-10-22(21)30-23)28-18-5-7-19(8-6-18)29-25(31)11-9-20-14-26-15-27-20/h4,9-16,18-19H,5-8H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/b11-9+.
What are the key properties of (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide?
(E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide has a molecular weight of 417.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)-N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 167099312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).