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

C20H25N3O2 — CID 135420218

IUPAC2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(NCCCO)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H25N3O2/c24-12-6-11-21-19-22-17-15-8-3-2-7-14(15)13-20(9-4-1-5-10-20)16(17)18(25)23-19/h2-3,7-8,24H,1,4-6,9-13H2,(H2,21,22,23,25)
InChIKeyBJMLULKDWFPTLM-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.99
Rot. Bonds4

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

2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135420218) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135420218
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(NCCCO)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H25N3O2/c24-12-6-11-21-19-22-17-15-8-3-2-7-14(15)13-20(9-4-1-5-10-20)16(17)18(25)23-19/h2-3,7-8,24H,1,4-6,9-13H2,(H2,21,22,23,25)
InChIKeyBJMLULKDWFPTLM-UHFFFAOYSA-N
XLogP2.99
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135420218) is 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is O=c1[nH]c(NCCCO)nc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is BJMLULKDWFPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-12-6-11-21-19-22-17-15-8-3-2-7-14(15)13-20(9-4-1-5-10-20)16(17)18(25)23-19/h2-3,7-8,24H,1,4-6,9-13H2,(H2,21,22,23,25).
What are the key properties of 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 339.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135420218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).