3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C25H31N3O2 — CID 44561502

IUPAC3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCCN(CC)CCCOc1ccc(CC2CCn3c2nc2ccccc2c3=O)cc1
InChIInChI=1S/C25H31N3O2/c1-3-27(4-2)15-7-17-30-21-12-10-19(11-13-21)18-20-14-16-28-24(20)26-23-9-6-5-8-22(23)25(28)29/h5-6,8-13,20H,3-4,7,14-18H2,1-2H3
InChIKeyJFLLGMOAKXBLQP-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.24
Rot. Bonds9

About 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 44561502) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID44561502
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCCN(CC)CCCOc1ccc(CC2CCn3c2nc2ccccc2c3=O)cc1
InChIInChI=1S/C25H31N3O2/c1-3-27(4-2)15-7-17-30-21-12-10-19(11-13-21)18-20-14-16-28-24(20)26-23-9-6-5-8-22(23)25(28)29/h5-6,8-13,20H,3-4,7,14-18H2,1-2H3
InChIKeyJFLLGMOAKXBLQP-UHFFFAOYSA-N
XLogP4.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
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 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 44561502) is 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is CCN(CC)CCCOc1ccc(CC2CCn3c2nc2ccccc2c3=O)cc1.
What is the InChIKey of 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is JFLLGMOAKXBLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-27(4-2)15-7-17-30-21-12-10-19(11-13-21)18-20-14-16-28-24(20)26-23-9-6-5-8-22(23)25(28)29/h5-6,8-13,20H,3-4,7,14-18H2,1-2H3.
What are the key properties of 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 405.54 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(diethylamino)propoxy]phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 44561502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).