N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

C27H30N4O — CID 110231726

IUPACN-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCCN(Cc2ccccn2)C1
InChIInChI=1S/C27H30N4O/c1-2-14-30-26(32)27(13-7-18-31(21-27)20-24-9-5-6-15-29-24)19-23-8-3-4-10-25(23)22-11-16-28-17-12-22/h2-6,8-12,15-17H,1,7,13-14,18-21H2,(H,30,32)
InChIKeyJSKFZVYQBJFSAA-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.27
Rot. Bonds8

About N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 110231726) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID110231726
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC NameN-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCCN(Cc2ccccn2)C1
InChIInChI=1S/C27H30N4O/c1-2-14-30-26(32)27(13-7-18-31(21-27)20-24-9-5-6-15-29-24)19-23-8-3-4-10-25(23)22-11-16-28-17-12-22/h2-6,8-12,15-17H,1,7,13-14,18-21H2,(H,30,32)
InChIKeyJSKFZVYQBJFSAA-UHFFFAOYSA-N
XLogP4.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[(2-phenylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 110231994
(3S)-1-benzoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548584
(3R)-1-propanoyl-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 95850919
3-[(2-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
CID 110232033
(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548623
(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide
CID 92548543
(3S)-N-methyl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609608
N-methyl-1-(pyridin-2-ylmethyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232080
(3R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548537
N-ethyl-4-[(2-phenylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 129454899
N-(2-methylpropyl)-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231199
(3S)-N-propan-2-yl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579994

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 110231726) is N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is C=CCNC(=O)C1(Cc2ccccc2-c2ccncc2)CCCN(Cc2ccccn2)C1.
What is the InChIKey of N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is JSKFZVYQBJFSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-2-14-30-26(32)27(13-7-18-31(21-27)20-24-9-5-6-15-29-24)19-23-8-3-4-10-25(23)22-11-16-28-17-12-22/h2-6,8-12,15-17H,1,7,13-14,18-21H2,(H,30,32).
What are the key properties of N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 110231726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).