(3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C27H29N3O2 — CID 92585013

IUPAC(3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCC(=O)N1CC[C@](Cc2ccccc2-c2cccnc2)(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C27H29N3O2/c1-2-25(31)30-16-14-27(20-30,26(32)29-18-21-9-4-3-5-10-21)17-22-11-6-7-13-24(22)23-12-8-15-28-19-23/h3-13,15,19H,2,14,16-18,20H2,1H3,(H,29,32)/t27-/m1/s1
InChIKeyOZSRYABOFQUCQR-HHHXNRCGSA-N
MW427.55 g/mol
LogP4.24
Rot. Bonds7

About (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92585013) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92585013
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCC(=O)N1CC[C@](Cc2ccccc2-c2cccnc2)(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C27H29N3O2/c1-2-25(31)30-16-14-27(20-30,26(32)29-18-21-9-4-3-5-10-21)17-22-11-6-7-13-24(22)23-12-8-15-28-19-23/h3-13,15,19H,2,14,16-18,20H2,1H3,(H,29,32)/t27-/m1/s1
InChIKeyOZSRYABOFQUCQR-HHHXNRCGSA-N
XLogP4.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-3-carboxamide
CID 110230949
1-propanoyl-N-propan-2-yl-4-[(2-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 92620731
(3R)-1-(2-phenylacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92574350
(3R)-N-methyl-1-(2-phenylacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609431
(3S)-N-methyl-1-(2-pyridin-3-ylacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609452
N-ethyl-1-(3-methylbutanoyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231829
(3R)-N-ethyl-3-[(2-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 92585170
N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 110230945
(3S)-N-ethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 124910036
N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230781
1-(2-cyclopentylacetyl)-N-ethyl-4-[(2-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 92620728
(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92585013) is (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCC(=O)N1CC[C@](Cc2ccccc2-c2cccnc2)(C(=O)NCc2ccccc2)C1.
What is the InChIKey of (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is OZSRYABOFQUCQR-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-2-25(31)30-16-14-27(20-30,26(32)29-18-21-9-4-3-5-10-21)17-22-11-6-7-13-24(22)23-12-8-15-28-19-23/h3-13,15,19H,2,14,16-18,20H2,1H3,(H,29,32)/t27-/m1/s1.
What are the key properties of (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-propanoyl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92585013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).