4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one

C25H29N3O3 — CID 15989936

IUPAC4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccccc1N1CCN(c2c(CN3CCCC3)c(=O)oc3ccccc23)CC1
InChIInChI=1S/C25H29N3O3/c1-30-23-11-5-3-9-21(23)27-14-16-28(17-15-27)24-19-8-2-4-10-22(19)31-25(29)20(24)18-26-12-6-7-13-26/h2-5,8-11H,6-7,12-18H2,1H3
InChIKeyBQEPGJNWQWTLJX-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.72
Rot. Bonds5

About 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one

4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 15989936) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID15989936
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccccc1N1CCN(c2c(CN3CCCC3)c(=O)oc3ccccc23)CC1
InChIInChI=1S/C25H29N3O3/c1-30-23-11-5-3-9-21(23)27-14-16-28(17-15-27)24-19-8-2-4-10-22(19)31-25(29)20(24)18-26-12-6-7-13-26/h2-5,8-11H,6-7,12-18H2,1H3
InChIKeyBQEPGJNWQWTLJX-UHFFFAOYSA-N
XLogP3.72
TPSA49.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 15989936) is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one is COc1ccccc1N1CCN(c2c(CN3CCCC3)c(=O)oc3ccccc23)CC1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is BQEPGJNWQWTLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-23-11-5-3-9-21(23)27-14-16-28(17-15-27)24-19-8-2-4-10-22(19)31-25(29)20(24)18-26-12-6-7-13-26/h2-5,8-11H,6-7,12-18H2,1H3.
What are the key properties of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one?
4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one has a molecular weight of 419.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 15989936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).