2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C21H27N3O2 — CID 650809

IUPAC2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H27N3O2/c1-24-19(26)17-18(23-20(24)22-12-7-13-25)16-9-4-3-8-15(16)14-21(17)10-5-2-6-11-21/h3-4,8-9,25H,2,5-7,10-14H2,1H3,(H,22,23)
InChIKeyNXRKXQLWXYVWIY-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.00
Rot. Bonds4

About 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 650809) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID650809
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESCn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H27N3O2/c1-24-19(26)17-18(23-20(24)22-12-7-13-25)16-9-4-3-8-15(16)14-21(17)10-5-2-6-11-21/h3-4,8-9,25H,2,5-7,10-14H2,1H3,(H,22,23)
InChIKeyNXRKXQLWXYVWIY-UHFFFAOYSA-N
XLogP3.00
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 650809) is 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is NXRKXQLWXYVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-24-19(26)17-18(23-20(24)22-12-7-13-25)16-9-4-3-8-15(16)14-21(17)10-5-2-6-11-21/h3-4,8-9,25H,2,5-7,10-14H2,1H3,(H,22,23).
What are the key properties of 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 353.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 650809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).