2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

C22H27N3O — CID 135449531

IUPAC2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1[nH]c(CN2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H27N3O/c26-21-19-20(23-18(24-21)15-25-12-6-1-7-13-25)17-9-3-2-8-16(17)14-22(19)10-4-5-11-22/h2-3,8-9H,1,4-7,10-15H2,(H,23,24,26)
InChIKeyFGHMVQGMDWDRAL-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.79
Rot. Bonds2

About 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one

2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 135449531) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID135449531
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1[nH]c(CN2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H27N3O/c26-21-19-20(23-18(24-21)15-25-12-6-1-7-13-25)17-9-3-2-8-16(17)14-22(19)10-4-5-11-22/h2-3,8-9H,1,4-7,10-15H2,(H,23,24,26)
InChIKeyFGHMVQGMDWDRAL-UHFFFAOYSA-N
XLogP3.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one 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 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 135449531) is 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is O=c1[nH]c(CN2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is FGHMVQGMDWDRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c26-21-19-20(23-18(24-21)15-25-12-6-1-7-13-25)17-9-3-2-8-16(17)14-22(19)10-4-5-11-22/h2-3,8-9H,1,4-7,10-15H2,(H,23,24,26).
What are the key properties of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 349.48 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 135449531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).