(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide

C28H33N3O2 — CID 92548543

IUPAC(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1
InChIInChI=1S/C28H33N3O2/c1-2-14-30-26(33)28(18-22-7-3-4-8-23(22)21-9-15-29-16-10-21)13-6-17-31(20-28)25(32)24-19-27(24)11-5-12-27/h2-4,7-10,15-16,24H,1,5-6,11-14,17-20H2,(H,30,33)/t24-,28+/m0/s1
InChIKeyHGVPXTYBFFOBKS-RBJSKKJNSA-N
MW443.59 g/mol
LogP4.39
Rot. Bonds7

About (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide

(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide (PubChem CID 92548543) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide
PubChem CID92548543
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1
InChIInChI=1S/C28H33N3O2/c1-2-14-30-26(33)28(18-22-7-3-4-8-23(22)21-9-15-29-16-10-21)13-6-17-31(20-28)25(32)24-19-27(24)11-5-12-27/h2-4,7-10,15-16,24H,1,5-6,11-14,17-20H2,(H,30,33)/t24-,28+/m0/s1
InChIKeyHGVPXTYBFFOBKS-RBJSKKJNSA-N
XLogP4.39
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 ≤ 54.39
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

(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
(3S)-N-prop-2-enyl-1-(pyrazine-2-carbonyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548623
(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
3-[(2-phenylphenyl)methyl]-N-prop-2-enyl-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
CID 110232033
N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231726
(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-N-prop-2-enyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548557
(3S)-1-(cyclobutanecarbonyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609342
(3S)-N-methyl-3-[(2-phenylphenyl)methyl]-1-[(2S)-spiro[2.3]hexane-2-carbonyl]pyrrolidine-3-carboxamide
CID 92609663
N-methyl-3-[(2-phenylphenyl)methyl]-1-(spiro[2.3]hexane-2-carbonyl)pyrrolidine-3-carboxamide
CID 110230856
1-(cyclobutanecarbonyl)-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231737

Frequently Asked Questions

What is the IUPAC name of (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide (CID 92548543) is (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide is C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1.
What is the InChIKey of (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is HGVPXTYBFFOBKS-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-2-14-30-26(33)28(18-22-7-3-4-8-23(22)21-9-15-29-16-10-21)13-6-17-31(20-28)25(32)24-19-27(24)11-5-12-27/h2-4,7-10,15-16,24H,1,5-6,11-14,17-20H2,(H,30,33)/t24-,28+/m0/s1.
What are the key properties of (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide?
(3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-prop-2-enyl-3-[(2-pyridin-4-ylphenyl)methyl]-1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92548543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).