2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C22H29N3O — CID 135450618

IUPAC2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCN(CC)Cc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H29N3O/c1-3-25(4-2)15-18-23-20-17-11-7-6-10-16(17)14-22(12-8-5-9-13-22)19(20)21(26)24-18/h6-7,10-11H,3-5,8-9,12-15H2,1-2H3,(H,23,24,26)
InChIKeySEMFKNVFKSUDSC-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.04
Rot. Bonds4

About 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135450618) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135450618
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCCN(CC)Cc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H29N3O/c1-3-25(4-2)15-18-23-20-17-11-7-6-10-16(17)14-22(12-8-5-9-13-22)19(20)21(26)24-18/h6-7,10-11H,3-5,8-9,12-15H2,1-2H3,(H,23,24,26)
InChIKeySEMFKNVFKSUDSC-UHFFFAOYSA-N
XLogP4.04
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-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-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135450618) is 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is CCN(CC)Cc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is SEMFKNVFKSUDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-3-25(4-2)15-18-23-20-17-11-7-6-10-16(17)14-22(12-8-5-9-13-22)19(20)21(26)24-18/h6-7,10-11H,3-5,8-9,12-15H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 351.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135450618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).