N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine

C19H27N3O2 — CID 70752190

IUPACN-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc2c(c1)cnn2CCCNC1CCOC2(CCOCC2)C1
InChIInChI=1S/C19H27N3O2/c1-2-5-18-16(4-1)15-21-22(18)10-3-9-20-17-6-11-24-19(14-17)7-12-23-13-8-19/h1-2,4-5,15,17,20H,3,6-14H2
InChIKeyVPBUUDLWJCETAI-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.74
Rot. Bonds5

About N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine

N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 70752190) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID70752190
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC NameN-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc2c(c1)cnn2CCCNC1CCOC2(CCOCC2)C1
InChIInChI=1S/C19H27N3O2/c1-2-5-18-16(4-1)15-21-22(18)10-3-9-20-17-6-11-24-19(14-17)7-12-23-13-8-19/h1-2,4-5,15,17,20H,3,6-14H2
InChIKeyVPBUUDLWJCETAI-UHFFFAOYSA-N
XLogP2.74
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine (CID 70752190) is N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine is c1ccc2c(c1)cnn2CCCNC1CCOC2(CCOCC2)C1.
What is the InChIKey of N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is VPBUUDLWJCETAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-5-18-16(4-1)15-21-22(18)10-3-9-20-17-6-11-24-19(14-17)7-12-23-13-8-19/h1-2,4-5,15,17,20H,3,6-14H2.
What are the key properties of N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 329.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-indazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 70752190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).