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

C25H29N3O2 — CID 44561503

IUPAC3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C25H29N3O2/c29-25-22-6-2-3-7-23(22)26-24-20(12-15-28(24)25)18-19-8-10-21(11-9-19)30-17-16-27-13-4-1-5-14-27/h2-3,6-11,20H,1,4-5,12-18H2
InChIKeyVSHZTCRSNWRICE-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.99
Rot. Bonds6

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

3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 44561503) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID44561503
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C25H29N3O2/c29-25-22-6-2-3-7-23(22)26-24-20(12-15-28(24)25)18-19-8-10-21(11-9-19)30-17-16-27-13-4-1-5-14-27/h2-3,6-11,20H,1,4-5,12-18H2
InChIKeyVSHZTCRSNWRICE-UHFFFAOYSA-N
XLogP3.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 44561503) is 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccccc2nc2n1CCC2Cc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is VSHZTCRSNWRICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-25-22-6-2-3-7-23(22)26-24-20(12-15-28(24)25)18-19-8-10-21(11-9-19)30-17-16-27-13-4-1-5-14-27/h2-3,6-11,20H,1,4-5,12-18H2.
What are the key properties of 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 403.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 44561503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).