3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride

C25H28ClN5O2 — CID 56679680

IUPAC3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
SMILESCOc1ccc(N2CCN(CCCn3cnc4c(cnc5ccccc54)c3=O)CC2)cc1.Cl
InChIInChI=1S/C25H27N5O2.ClH/c1-32-20-9-7-19(8-10-20)29-15-13-28(14-16-29)11-4-12-30-18-27-24-21-5-2-3-6-23(21)26-17-22(24)25(30)31;/h2-3,5-10,17-18H,4,11-16H2,1H3;1H
InChIKeyIHCTYLXJEXKFOE-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.59
Rot. Bonds6

About 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride

3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride (PubChem CID 56679680) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
PubChem CID56679680
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
SMILESCOc1ccc(N2CCN(CCCn3cnc4c(cnc5ccccc54)c3=O)CC2)cc1.Cl
InChIInChI=1S/C25H27N5O2.ClH/c1-32-20-9-7-19(8-10-20)29-15-13-28(14-16-29)11-4-12-30-18-27-24-21-5-2-3-6-23(21)26-17-22(24)25(30)31;/h2-3,5-10,17-18H,4,11-16H2,1H3;1H
InChIKeyIHCTYLXJEXKFOE-UHFFFAOYSA-N
XLogP3.59
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride?
The IUPAC name of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride (CID 56679680) is 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride.
What is the SMILES notation for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride?
The canonical SMILES for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride is COc1ccc(N2CCN(CCCn3cnc4c(cnc5ccccc54)c3=O)CC2)cc1.Cl.
What is the InChIKey of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride?
The InChIKey is IHCTYLXJEXKFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.ClH/c1-32-20-9-7-19(8-10-20)29-15-13-28(14-16-29)11-4-12-30-18-27-24-21-5-2-3-6-23(21)26-17-22(24)25(30)31;/h2-3,5-10,17-18H,4,11-16H2,1H3;1H.
What are the key properties of 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride?
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride has a molecular weight of 465.99 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride is sourced from PubChem (CID 56679680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).