2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one

C22H22N4O — CID 135519366

IUPAC2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CCc3c([nH]c4ccccc34)C2)nc2ccccc12
InChIInChI=1S/C22H22N4O/c27-22-17-7-2-4-9-19(17)24-21(25-22)10-5-12-26-13-11-16-15-6-1-3-8-18(15)23-20(16)14-26/h1-4,6-9,23H,5,10-14H2,(H,24,25,27)
InChIKeyKVSWJONATOQUSH-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.40
Rot. Bonds4

About 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one

2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one (PubChem CID 135519366) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one
PubChem CID135519366
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCN2CCc3c([nH]c4ccccc34)C2)nc2ccccc12
InChIInChI=1S/C22H22N4O/c27-22-17-7-2-4-9-19(17)24-21(25-22)10-5-12-26-13-11-16-15-6-1-3-8-18(15)23-20(16)14-26/h1-4,6-9,23H,5,10-14H2,(H,24,25,27)
InChIKeyKVSWJONATOQUSH-UHFFFAOYSA-N
XLogP3.40
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one (CID 135519366) is 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one is O=c1[nH]c(CCCN2CCc3c([nH]c4ccccc34)C2)nc2ccccc12.
What is the InChIKey of 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one?
The InChIKey is KVSWJONATOQUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-22-17-7-2-4-9-19(17)24-21(25-22)10-5-12-26-13-11-16-15-6-1-3-8-18(15)23-20(16)14-26/h1-4,6-9,23H,5,10-14H2,(H,24,25,27).
What are the key properties of 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one?
2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one has a molecular weight of 358.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135519366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).