[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol

C15H17N3O3 — CID 102714364

IUPAC[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
SMILESCc1cc2c(NCC3(CO)CC3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H17N3O3/c1-10-6-11-12(7-16-10)14(18(20)21)3-2-13(11)17-8-15(9-19)4-5-15/h2-3,6-7,17,19H,4-5,8-9H2,1H3
InChIKeyYMXHEOCSVHREHW-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.64
Rot. Bonds5

About [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol

[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol (PubChem CID 102714364) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
PubChem CID102714364
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
SMILESCc1cc2c(NCC3(CO)CC3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H17N3O3/c1-10-6-11-12(7-16-10)14(18(20)21)3-2-13(11)17-8-15(9-19)4-5-15/h2-3,6-7,17,19H,4-5,8-9H2,1H3
InChIKeyYMXHEOCSVHREHW-UHFFFAOYSA-N
XLogP2.64
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
CID 102714307
3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
CID 102714315

Frequently Asked Questions

What is the IUPAC name of [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol?
The IUPAC name of [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol (CID 102714364) is [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol is Cc1cc2c(NCC3(CO)CC3)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol?
The InChIKey is YMXHEOCSVHREHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-6-11-12(7-16-10)14(18(20)21)3-2-13(11)17-8-15(9-19)4-5-15/h2-3,6-7,17,19H,4-5,8-9H2,1H3.
What are the key properties of [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol?
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol has a molecular weight of 287.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol is sourced from PubChem (CID 102714364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).