N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C25H24N4O4 — CID 156869976

IUPACN-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C25H24N4O4/c30-22(16-28-24(32)19-12-13-26-20-10-5-4-9-18(19)20)29-14-6-11-21(29)23(31)25(33)27-15-17-7-2-1-3-8-17/h1-5,7-10,12-13,21H,6,11,14-16H2,(H,27,33)(H,28,32)/t21-/m0/s1
InChIKeyLRRXDWPKULAMMR-NRFANRHFSA-N
MW444.49 g/mol
LogP1.84
Rot. Bonds7

About N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 156869976) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID156869976
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C25H24N4O4/c30-22(16-28-24(32)19-12-13-26-20-10-5-4-9-18(19)20)29-14-6-11-21(29)23(31)25(33)27-15-17-7-2-1-3-8-17/h1-5,7-10,12-13,21H,6,11,14-16H2,(H,27,33)(H,28,32)/t21-/m0/s1
InChIKeyLRRXDWPKULAMMR-NRFANRHFSA-N
XLogP1.84
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 156869976) is N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is O=C(NCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is LRRXDWPKULAMMR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-22(16-28-24(32)19-12-13-26-20-10-5-4-9-18(19)20)29-14-6-11-21(29)23(31)25(33)27-15-17-7-2-1-3-8-17/h1-5,7-10,12-13,21H,6,11,14-16H2,(H,27,33)(H,28,32)/t21-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[2-(benzylamino)-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 156869976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).