3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one

C25H27N3O2 — CID 2862958

IUPAC3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1c2c(nc(NCCO)n1Cc1ccccc1)-c1ccccc1CC21CCCC1
InChIInChI=1S/C25H27N3O2/c29-15-14-26-24-27-22-20-11-5-4-10-19(20)16-25(12-6-7-13-25)21(22)23(30)28(24)17-18-8-2-1-3-9-18/h1-5,8-11,29H,6-7,12-17H2,(H,26,27)
InChIKeyCDTIDPQDTLFZKS-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.73
Rot. Bonds5

About 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one

3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 2862958) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID2862958
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1c2c(nc(NCCO)n1Cc1ccccc1)-c1ccccc1CC21CCCC1
InChIInChI=1S/C25H27N3O2/c29-15-14-26-24-27-22-20-11-5-4-10-19(20)16-25(12-6-7-13-25)21(22)23(30)28(24)17-18-8-2-1-3-9-18/h1-5,8-11,29H,6-7,12-17H2,(H,26,27)
InChIKeyCDTIDPQDTLFZKS-UHFFFAOYSA-N
XLogP3.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 2862958) is 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is O=c1c2c(nc(NCCO)n1Cc1ccccc1)-c1ccccc1CC21CCCC1.
What is the InChIKey of 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is CDTIDPQDTLFZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-15-14-26-24-27-22-20-11-5-4-10-19(20)16-25(12-6-7-13-25)21(22)23(30)28(24)17-18-8-2-1-3-9-18/h1-5,8-11,29H,6-7,12-17H2,(H,26,27).
What are the key properties of 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 401.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 2862958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).