(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

C28H33N3O2 — CID 92548557

IUPAC(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC=CCC2)C1
InChIInChI=1S/C28H33N3O2/c1-2-16-30-27(33)28(15-9-18-31(21-28)26(32)22-10-4-3-5-11-22)19-23-12-6-7-14-25(23)24-13-8-17-29-20-24/h2-4,6-8,12-14,17,20,22H,1,5,9-11,15-16,18-19,21H2,(H,30,33)/t22-,28-/m1/s1
InChIKeyNRTULSFJPFKBGJ-SKCUWOTOSA-N
MW443.59 g/mol
LogP4.56
Rot. Bonds7

About (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide

(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92548557) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92548557
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC=CCC2)C1
InChIInChI=1S/C28H33N3O2/c1-2-16-30-27(33)28(15-9-18-31(21-28)26(32)22-10-4-3-5-11-22)19-23-12-6-7-14-25(23)24-13-8-17-29-20-24/h2-4,6-8,12-14,17,20,22H,1,5,9-11,15-16,18-19,21H2,(H,30,33)/t22-,28-/m1/s1
InChIKeyNRTULSFJPFKBGJ-SKCUWOTOSA-N
XLogP4.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(cyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548537
1-(2-methylcyclopropanecarbonyl)-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231872
(3S)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609338
1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231879
(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-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548623
(3R)-1-(cyclobutanecarbonyl)-N-(2-methylpropyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579134
(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
1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231805
3-[(2-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
CID 110232033
(3S)-N-ethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 124910036

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide (CID 92548557) is (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC=CCC2)C1.
What is the InChIKey of (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is NRTULSFJPFKBGJ-SKCUWOTOSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-2-16-30-27(33)28(15-9-18-31(21-28)26(32)22-10-4-3-5-11-22)19-23-12-6-7-14-25(23)24-13-8-17-29-20-24/h2-4,6-8,12-14,17,20,22H,1,5,9-11,15-16,18-19,21H2,(H,30,33)/t22-,28-/m1/s1.
What are the key properties of (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92548557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).