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

C25H33N3O3 — CID 2862957

IUPAC3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCC1(C)CC(n2c(NCCO)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1
InChIInChI=1S/C25H33N3O3/c1-24(2)16-18(9-14-31-24)28-22(30)20-21(27-23(28)26-12-13-29)19-8-4-3-7-17(19)15-25(20)10-5-6-11-25/h3-4,7-8,18,29H,5-6,9-16H2,1-2H3,(H,26,27)
InChIKeyJTZGOIUBGRPUSD-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.81
Rot. Bonds4

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

3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 2862957) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID2862957
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESCC1(C)CC(n2c(NCCO)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1
InChIInChI=1S/C25H33N3O3/c1-24(2)16-18(9-14-31-24)28-22(30)20-21(27-23(28)26-12-13-29)19-8-4-3-7-17(19)15-25(20)10-5-6-11-25/h3-4,7-8,18,29H,5-6,9-16H2,1-2H3,(H,26,27)
InChIKeyJTZGOIUBGRPUSD-UHFFFAOYSA-N
XLogP3.81
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one with MolForge

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Related Compounds

2-[(3-hydroxypropyl)amino]-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135435204
5-Ethyl-2-[(3-hydroxypropyl)amino]-5-methyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135478636
2-[(2-hydroxyethyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 1824787
5-Ethyl-2-[(2-hydroxyethyl)amino]-5-methyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135437484
5-ethyl-2-((3-hydroxypropyl)amino)-3,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 3762102
3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
CID 3803861
3,5-diethyl-2-(2-hydroxyethylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
CID 4264276
5,5-diethyl-2-[(3-hydroxypropyl)amino]-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135455091
2-[(3-hydroxypropyl)amino]-3-methyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 650809
2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 135468512
2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 135463746
3-(cyclohexylmethyl)-2-(2-hydroxyethylamino)-4-spiro[6H-benzo[h]quinazoline-5,1''-cyclopentane]one
CID 1908649

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 2862957) is 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is CC1(C)CC(n2c(NCCO)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is JTZGOIUBGRPUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-24(2)16-18(9-14-31-24)28-22(30)20-21(27-23(28)26-12-13-29)19-8-4-3-7-17(19)15-25(20)10-5-6-11-25/h3-4,7-8,18,29H,5-6,9-16H2,1-2H3,(H,26,27).
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one?
3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 423.56 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is sourced from PubChem (CID 2862957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).