N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide

C17H16N4O3 — CID 73347360

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12
InChIInChI=1S/C17H16N4O3/c18-8-11-4-3-7-21(11)15(23)10-20-17(24)16-12-5-1-2-6-13(12)19-9-14(16)22/h1-2,5-6,9,11,22H,3-4,7,10H2,(H,20,24)/t11-/m0/s1
InChIKeySFRHBBXTBPBKRA-NSHDSACASA-N
MW324.34 g/mol
LogP1.18
Rot. Bonds3

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide (PubChem CID 73347360) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide
PubChem CID73347360
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12
InChIInChI=1S/C17H16N4O3/c18-8-11-4-3-7-21(11)15(23)10-20-17(24)16-12-5-1-2-6-13(12)19-9-14(16)22/h1-2,5-6,9,11,22H,3-4,7,10H2,(H,20,24)/t11-/m0/s1
InChIKeySFRHBBXTBPBKRA-NSHDSACASA-N
XLogP1.18
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide (CID 73347360) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c(O)cnc2ccccc12.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide?
The InChIKey is SFRHBBXTBPBKRA-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N4O3/c18-8-11-4-3-7-21(11)15(23)10-20-17(24)16-12-5-1-2-6-13(12)19-9-14(16)22/h1-2,5-6,9,11,22H,3-4,7,10H2,(H,20,24)/t11-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide is sourced from PubChem (CID 73347360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).