4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide

C21H17N5O3 — CID 85450265

IUPAC4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide
SMILESO=C(NCCNC(=O)c1ccc2ccccc2n1)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C21H17N5O3/c27-19-14-6-2-4-8-16(14)25-18(26-19)21(29)23-12-11-22-20(28)17-10-9-13-5-1-3-7-15(13)24-17/h1-10,14H,11-12H2,(H,22,28)(H,23,29)
InChIKeyJTNKIRLNFHLZAL-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.20
Rot. Bonds5

About 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide

4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide (PubChem CID 85450265) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide
PubChem CID85450265
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide
SMILESO=C(NCCNC(=O)c1ccc2ccccc2n1)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C21H17N5O3/c27-19-14-6-2-4-8-16(14)25-18(26-19)21(29)23-12-11-22-20(28)17-10-9-13-5-1-3-7-15(13)24-17/h1-10,14H,11-12H2,(H,22,28)(H,23,29)
InChIKeyJTNKIRLNFHLZAL-UHFFFAOYSA-N
XLogP1.20
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(quinoline-2-carbonylamino)propyl]quinoline-2-carboxamide
CID 11603405
N-[6-(quinoline-2-carbonylamino)hexyl]quinoline-2-carboxamide
CID 139197064
N-[2-[(4-chlorobenzoyl)amino]ethyl]quinoline-2-carboxamide
CID 41448498
N-(2-oxoethyl)quinoline-2-carboxamide
CID 134322736
N-[2-(2-hydroxyethoxy)ethyl]quinoline-2-carboxamide
CID 60670699
N-[5-[5-(quinoline-2-carbonylamino)pentyldisulfanyl]pentyl]quinoline-2-carboxamide
CID 56642778
N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
CID 2093012
N-[[4-(hydroxymethyl)phenyl]methyl]quinoline-2-carboxamide
CID 68840052
N-[2-(2-chloroethoxy)ethyl]quinoline-2-carboxamide
CID 114297702
N-(3-oxocyclobutyl)quinoline-2-carboxamide
CID 141469344
N-(cyclohexylmethyl)quinoline-2-carboxamide
CID 2496984
N-[(3-aminocyclobutyl)methyl]quinoline-2-carboxamide
CID 66005598

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide?
The IUPAC name of 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide (CID 85450265) is 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide?
The canonical SMILES for 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide is O=C(NCCNC(=O)c1ccc2ccccc2n1)C1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide?
The InChIKey is JTNKIRLNFHLZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c27-19-14-6-2-4-8-16(14)25-18(26-19)21(29)23-12-11-22-20(28)17-10-9-13-5-1-3-7-15(13)24-17/h1-10,14H,11-12H2,(H,22,28)(H,23,29).
What are the key properties of 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide?
4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2-(quinoline-2-carbonylamino)ethyl]-4aH-quinazoline-2-carboxamide is sourced from PubChem (CID 85450265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).