N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide

C21H15N5O2 — CID 22961497

IUPACN-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide
SMILESN/C(=N\C(=O)c1cnc2ccccc2c1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C21H15N5O2/c22-21(25-19(27)15-9-13-5-1-3-7-17(13)23-11-15)26-20(28)16-10-14-6-2-4-8-18(14)24-12-16/h1-12H,(H3,22,25,26,27,28)
InChIKeyHKDUKBOVJHAICV-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.67
Rot. Bonds2

About N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide

N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide (PubChem CID 22961497) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide
PubChem CID22961497
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC NameN-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide
SMILESN/C(=N\C(=O)c1cnc2ccccc2c1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C21H15N5O2/c22-21(25-19(27)15-9-13-5-1-3-7-17(13)23-11-15)26-20(28)16-10-14-6-2-4-8-18(14)24-12-16/h1-12H,(H3,22,25,26,27,28)
InChIKeyHKDUKBOVJHAICV-UHFFFAOYSA-N
XLogP2.67
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide?
The IUPAC name of N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide (CID 22961497) is N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide?
The canonical SMILES for N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide is N/C(=N\C(=O)c1cnc2ccccc2c1)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide?
The InChIKey is HKDUKBOVJHAICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c22-21(25-19(27)15-9-13-5-1-3-7-17(13)23-11-15)26-20(28)16-10-14-6-2-4-8-18(14)24-12-16/h1-12H,(H3,22,25,26,27,28).
What are the key properties of N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide?
N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide has a molecular weight of 369.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(quinoline-3-carbonyl)carbamimidoyl]quinoline-3-carboxamide is sourced from PubChem (CID 22961497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).