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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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).