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

C19H23N3O2 — CID 135446749

IUPAC2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C19H23N3O2/c23-11-5-10-20-18-21-16-14-7-2-1-6-13(14)12-19(8-3-4-9-19)15(16)17(24)22-18/h1-2,6-7,23H,3-5,8-12H2,(H2,20,21,22,24)
InChIKeyAOPXEMVTRDRQPY-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.60
Rot. Bonds4

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

2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (PubChem CID 135446749) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
PubChem CID135446749
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
SMILESO=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C19H23N3O2/c23-11-5-10-20-18-21-16-14-7-2-1-6-13(14)12-19(8-3-4-9-19)15(16)17(24)22-18/h1-2,6-7,23H,3-5,8-12H2,(H2,20,21,22,24)
InChIKeyAOPXEMVTRDRQPY-UHFFFAOYSA-N
XLogP2.60
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.60
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'-cyclopentane]-4-one?
The IUPAC name of 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one (CID 135446749) is 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one.
What is the SMILES notation for 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The canonical SMILES for 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one is O=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
The InChIKey is AOPXEMVTRDRQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-11-5-10-20-18-21-16-14-7-2-1-6-13(14)12-19(8-3-4-9-19)15(16)17(24)22-18/h1-2,6-7,23H,3-5,8-12H2,(H2,20,21,22,24).
What are the key properties of 2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one?
2-(3-hydroxypropylamino)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one has a molecular weight of 325.41 g/mol, XLogP of 2.60, 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'-cyclopentane]-4-one is sourced from PubChem (CID 135446749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).