N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

C27H31N3O4 — CID 55966988

IUPACN-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3O4/c1-34-23-12-10-22(11-13-23)28-26(32)24-8-5-17-30(24)27(33)21-15-18-29(19-16-21)25(31)14-9-20-6-3-2-4-7-20/h2-4,6-7,9-14,21,24H,5,8,15-19H2,1H3,(H,28,32)/b14-9+
InChIKeyRDPWJGLSMDANCI-NTEUORMPSA-N
MW461.56 g/mol
LogP3.58
Rot. Bonds6

About N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 55966988) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID55966988
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3O4/c1-34-23-12-10-22(11-13-23)28-26(32)24-8-5-17-30(24)27(33)21-15-18-29(19-16-21)25(31)14-9-20-6-3-2-4-7-20/h2-4,6-7,9-14,21,24H,5,8,15-19H2,1H3,(H,28,32)/b14-9+
InChIKeyRDPWJGLSMDANCI-NTEUORMPSA-N
XLogP3.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylsulfonylpiperidine-4-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966869
(2S)-1-[(3S)-1-acetylpiperidine-3-carbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 52512688
(2S)-1-(cyclopropanecarbonyl)-N-[4-(3-methoxyphenoxy)phenyl]pyrrolidine-2-carboxamide
CID 131909515
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 17426182
1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
1-[4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 55889163
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 55966988) is N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is RDPWJGLSMDANCI-NTEUORMPSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-34-23-12-10-22(11-13-23)28-26(32)24-8-5-17-30(24)27(33)21-15-18-29(19-16-21)25(31)14-9-20-6-3-2-4-7-20/h2-4,6-7,9-14,21,24H,5,8,15-19H2,1H3,(H,28,32)/b14-9+.
What are the key properties of N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide?
N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55966988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).