3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one

C24H27ClN4O2 — CID 87054025

IUPAC3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one
SMILESCN1c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2C(=O)N2CCCCC21
InChIInChI=1S/C24H27ClN4O2/c1-26-21-15-17(8-9-20(21)24(31)29-10-3-2-7-22(26)29)23(30)28-13-11-27(12-14-28)19-6-4-5-18(25)16-19/h4-6,8-9,15-16,22H,2-3,7,10-14H2,1H3
InChIKeyBKFXPZLIUVVVQG-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.70
Rot. Bonds2

About 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one

3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one (PubChem CID 87054025) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one
PubChem CID87054025
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one
SMILESCN1c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2C(=O)N2CCCCC21
InChIInChI=1S/C24H27ClN4O2/c1-26-21-15-17(8-9-20(21)24(31)29-10-3-2-7-22(26)29)23(30)28-13-11-27(12-14-28)19-6-4-5-18(25)16-19/h4-6,8-9,15-16,22H,2-3,7,10-14H2,1H3
InChIKeyBKFXPZLIUVVVQG-UHFFFAOYSA-N
XLogP3.70
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one (CID 87054025) is 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one is CN1c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2C(=O)N2CCCCC21.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is BKFXPZLIUVVVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-26-21-15-17(8-9-20(21)24(31)29-10-3-2-7-22(26)29)23(30)28-13-11-27(12-14-28)19-6-4-5-18(25)16-19/h4-6,8-9,15-16,22H,2-3,7,10-14H2,1H3.
What are the key properties of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one?
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 438.96 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 87054025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).