N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide

C20H20N4O2 — CID 90655541

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1
InChIInChI=1S/C20H20N4O2/c21-12-15-4-3-11-23(15)19(25)13-24(14-7-8-14)20(26)17-9-10-22-18-6-2-1-5-16(17)18/h1-2,5-6,9-10,14-15H,3-4,7-8,11,13H2/t15-/m0/s1
InChIKeySZHQMQDOBHYIJA-HNNXBMFYSA-N
MW348.41 g/mol
LogP2.35
Rot. Bonds4

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide (PubChem CID 90655541) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide
PubChem CID90655541
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1
InChIInChI=1S/C20H20N4O2/c21-12-15-4-3-11-23(15)19(25)13-24(14-7-8-14)20(26)17-9-10-22-18-6-2-1-5-16(17)18/h1-2,5-6,9-10,14-15H,3-4,7-8,11,13H2/t15-/m0/s1
InChIKeySZHQMQDOBHYIJA-HNNXBMFYSA-N
XLogP2.35
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide (CID 90655541) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide?
The InChIKey is SZHQMQDOBHYIJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O2/c21-12-15-4-3-11-23(15)19(25)13-24(14-7-8-14)20(26)17-9-10-22-18-6-2-1-5-16(17)18/h1-2,5-6,9-10,14-15H,3-4,7-8,11,13H2/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide is sourced from PubChem (CID 90655541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).