(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide

C31H31N5O3 — CID 171685144

IUPAC(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(C(=O)N2CCC(c3ccc(NC(=O)/C=C/c4ccc(Cn5ccnc5)cc4)cc3)CC2)cn1
InChIInChI=1S/C31H31N5O3/c1-39-30-13-9-27(20-33-30)31(38)36-17-14-26(15-18-36)25-7-10-28(11-8-25)34-29(37)12-6-23-2-4-24(5-3-23)21-35-19-16-32-22-35/h2-13,16,19-20,22,26H,14-15,17-18,21H2,1H3,(H,34,37)/b12-6+
InChIKeyGSECJDDPRVURAU-WUXMJOGZSA-N
MW521.62 g/mol
LogP5.01
Rot. Bonds8

About (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide

(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide (PubChem CID 171685144) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide
PubChem CID171685144
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(C(=O)N2CCC(c3ccc(NC(=O)/C=C/c4ccc(Cn5ccnc5)cc4)cc3)CC2)cn1
InChIInChI=1S/C31H31N5O3/c1-39-30-13-9-27(20-33-30)31(38)36-17-14-26(15-18-36)25-7-10-28(11-8-25)34-29(37)12-6-23-2-4-24(5-3-23)21-35-19-16-32-22-35/h2-13,16,19-20,22,26H,14-15,17-18,21H2,1H3,(H,34,37)/b12-6+
InChIKeyGSECJDDPRVURAU-WUXMJOGZSA-N
XLogP5.01
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-(imidazol-1-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 69488579
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide
CID 86977849
(E)-3-(4-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 2547662
[4-(imidazol-1-ylmethyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165004
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
(6-methoxy-3-pyridinyl)-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 53185123
(E)-3-(2-chlorophenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enamide
CID 38112276
N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 171681554
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 99873260
(4-ethylpiperazin-1-yl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 43924627

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide (CID 171685144) is (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide is COc1ccc(C(=O)N2CCC(c3ccc(NC(=O)/C=C/c4ccc(Cn5ccnc5)cc4)cc3)CC2)cn1.
What is the InChIKey of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is GSECJDDPRVURAU-WUXMJOGZSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-39-30-13-9-27(20-33-30)31(38)36-17-14-26(15-18-36)25-7-10-28(11-8-25)34-29(37)12-6-23-2-4-24(5-3-23)21-35-19-16-32-22-35/h2-13,16,19-20,22,26H,14-15,17-18,21H2,1H3,(H,34,37)/b12-6+.
What are the key properties of (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide?
(E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 521.62 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(imidazol-1-ylmethyl)phenyl]-N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171685144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).