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

C21H27N3O — CID 135410709

IUPAC2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCCN(CC)Cc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H27N3O/c1-3-24(4-2)14-17-22-19-16-10-6-5-9-15(16)13-21(11-7-8-12-21)18(19)20(25)23-17/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,22,23,25)
InChIKeyBHWHMFWDFHSWSN-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.65
Rot. Bonds4

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

2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 135410709) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID135410709
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCCN(CC)Cc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H27N3O/c1-3-24(4-2)14-17-22-19-16-10-6-5-9-15(16)13-21(11-7-8-12-21)18(19)20(25)23-17/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,22,23,25)
InChIKeyBHWHMFWDFHSWSN-UHFFFAOYSA-N
XLogP3.65
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 135410709) is 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is CCN(CC)Cc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is BHWHMFWDFHSWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-24(4-2)14-17-22-19-16-10-6-5-9-15(16)13-21(11-7-8-12-21)18(19)20(25)23-17/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 337.47 g/mol, XLogP of 3.65, 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'-cyclopentane]-4-one is sourced from PubChem (CID 135410709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).