(2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide

C27H29N3O2 — CID 67361900

IUPAC(2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)c2ccccc2n1)[C@@H]1CCCN1C(=O)CC1CCCC1
InChIInChI=1S/C27H29N3O2/c31-26(17-19-9-4-5-10-19)30-16-8-15-24(30)27(32)29-25-18-22(20-11-2-1-3-12-20)21-13-6-7-14-23(21)28-25/h1-3,6-7,11-14,18-19,24H,4-5,8-10,15-17H2,(H,28,29,32)/t24-/m0/s1
InChIKeyAYBISJYFCMVYPD-DEOSSOPVSA-N
MW427.55 g/mol
LogP5.41
Rot. Bonds5

About (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide

(2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 67361900) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide
PubChem CID67361900
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(-c2ccccc2)c2ccccc2n1)[C@@H]1CCCN1C(=O)CC1CCCC1
InChIInChI=1S/C27H29N3O2/c31-26(17-19-9-4-5-10-19)30-16-8-15-24(30)27(32)29-25-18-22(20-11-2-1-3-12-20)21-13-6-7-14-23(21)28-25/h1-3,6-7,11-14,18-19,24H,4-5,8-10,15-17H2,(H,28,29,32)/t24-/m0/s1
InChIKeyAYBISJYFCMVYPD-DEOSSOPVSA-N
XLogP5.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide (CID 67361900) is (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1cc(-c2ccccc2)c2ccccc2n1)[C@@H]1CCCN1C(=O)CC1CCCC1.
What is the InChIKey of (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is AYBISJYFCMVYPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O2/c31-26(17-19-9-4-5-10-19)30-16-8-15-24(30)27(32)29-25-18-22(20-11-2-1-3-12-20)21-13-6-7-14-23(21)28-25/h1-3,6-7,11-14,18-19,24H,4-5,8-10,15-17H2,(H,28,29,32)/t24-/m0/s1.
What are the key properties of (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-cyclopentylacetyl)-N-(4-phenylquinolin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67361900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).