N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide

C20H20N6O — CID 163220066

IUPACN-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide
SMILESCc1cc(Nc2cc3c(cn2)N3N(N=O)C2CCCC2)c2ccccc2n1
InChIInChI=1S/C20H20N6O/c1-13-10-17(15-8-4-5-9-16(15)22-13)23-20-11-18-19(12-21-20)25(18)26(24-27)14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,21,22,23)
InChIKeyGADJKPGXBLMTPJ-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.97
Rot. Bonds5

About N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide

N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide (PubChem CID 163220066) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide.

Molecular Properties

Compound NameN-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide
PubChem CID163220066
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC NameN-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide
SMILESCc1cc(Nc2cc3c(cn2)N3N(N=O)C2CCCC2)c2ccccc2n1
InChIInChI=1S/C20H20N6O/c1-13-10-17(15-8-4-5-9-16(15)22-13)23-20-11-18-19(12-21-20)25(18)26(24-27)14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,21,22,23)
InChIKeyGADJKPGXBLMTPJ-UHFFFAOYSA-N
XLogP4.97
TPSA73.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide with MolForge

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-methylquinolin-4-amine
CID 61375482
2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 3054269
2-methyl-N-(3-methylcyclohexyl)quinolin-4-amine
CID 43428308
N-(2,2-dimethylcyclopropyl)-2-methylquinolin-4-amine
CID 61223865
N-(2-chlorocyclohexyl)-2-methylquinolin-4-amine
CID 65028937
trans-(1R,2R)-2-N-(2-methylquinolin-4-yl)cyclohexane-1,2-diamine
CID 93453736
cyclopentyl-[3-[(2-methylquinolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 133366806
N-(2-methylquinolin-4-yl)azepane-1-carboxamide
CID 115882563
2-(cyclohexylamino)-N-(2-methylquinolin-4-yl)acetamide;oxalic acid
CID 44784192
2-amino-N-(2-methylquinolin-4-yl)cyclopentane-1-carboxamide
CID 64817916
2-[4-[(2-methylquinolin-4-yl)amino]piperidin-1-yl]cyclohexan-1-ol
CID 133376301
N-(1-tert-butylpiperidin-4-yl)-2-methylquinolin-4-amine
CID 166183861

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide?
The IUPAC name of N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide (CID 163220066) is N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide.
What is the SMILES notation for N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide?
The canonical SMILES for N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide is Cc1cc(Nc2cc3c(cn2)N3N(N=O)C2CCCC2)c2ccccc2n1.
What is the InChIKey of N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide?
The InChIKey is GADJKPGXBLMTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-13-10-17(15-8-4-5-9-16(15)22-13)23-20-11-18-19(12-21-20)25(18)26(24-27)14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,21,22,23).
What are the key properties of N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide?
N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide has a molecular weight of 360.42 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[4-[(2-methylquinolin-4-yl)amino]-3,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl]nitrous amide is sourced from PubChem (CID 163220066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).