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

C26H31N3O2 — CID 44561504

IUPAC3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C26H31N3O2/c30-26-23-7-2-3-8-24(23)27-25-21(13-17-29(25)26)19-20-9-11-22(12-10-20)31-18-6-16-28-14-4-1-5-15-28/h2-3,7-12,21H,1,4-6,13-19H2
InChIKeyCMEVQXVSXFVNFH-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.38
Rot. Bonds7

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

3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 44561504) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID44561504
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C26H31N3O2/c30-26-23-7-2-3-8-24(23)27-25-21(13-17-29(25)26)19-20-9-11-22(12-10-20)31-18-6-16-28-14-4-1-5-15-28/h2-3,7-12,21H,1,4-6,13-19H2
InChIKeyCMEVQXVSXFVNFH-UHFFFAOYSA-N
XLogP4.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.38
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-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 44561504) is 3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is CMEVQXVSXFVNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-26-23-7-2-3-8-24(23)27-25-21(13-17-29(25)26)19-20-9-11-22(12-10-20)31-18-6-16-28-14-4-1-5-15-28/h2-3,7-12,21H,1,4-6,13-19H2.
What are the key properties of 3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 417.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 44561504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).