7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one

C25H22ClN3O2 — CID 141046520

IUPAC7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one
SMILESO=c1cc(-c2cccnc2)c2cc(CN3CCN(c4ccccc4)CC3)c(Cl)cc2o1
InChIInChI=1S/C25H22ClN3O2/c26-23-15-24-22(21(14-25(30)31-24)18-5-4-8-27-16-18)13-19(23)17-28-9-11-29(12-10-28)20-6-2-1-3-7-20/h1-8,13-16H,9-12,17H2
InChIKeyCUTQINUFJZSTRN-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.83
Rot. Bonds4

About 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one

7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one (PubChem CID 141046520) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one.

Molecular Properties

Compound Name7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one
PubChem CID141046520
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one
SMILESO=c1cc(-c2cccnc2)c2cc(CN3CCN(c4ccccc4)CC3)c(Cl)cc2o1
InChIInChI=1S/C25H22ClN3O2/c26-23-15-24-22(21(14-25(30)31-24)18-5-4-8-27-16-18)13-19(23)17-28-9-11-29(12-10-28)20-6-2-1-3-7-20/h1-8,13-16H,9-12,17H2
InChIKeyCUTQINUFJZSTRN-UHFFFAOYSA-N
XLogP4.83
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one?
The IUPAC name of 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one (CID 141046520) is 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one.
What is the SMILES notation for 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one?
The canonical SMILES for 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one is O=c1cc(-c2cccnc2)c2cc(CN3CCN(c4ccccc4)CC3)c(Cl)cc2o1.
What is the InChIKey of 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one?
The InChIKey is CUTQINUFJZSTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c26-23-15-24-22(21(14-25(30)31-24)18-5-4-8-27-16-18)13-19(23)17-28-9-11-29(12-10-28)20-6-2-1-3-7-20/h1-8,13-16H,9-12,17H2.
What are the key properties of 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one?
7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one has a molecular weight of 431.92 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[(4-phenylpiperazin-1-yl)methyl]-4-pyridin-3-ylchromen-2-one is sourced from PubChem (CID 141046520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).