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

C25H29N3O3 — CID 23004569

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(N2CCN(c3c(CN4CCCC4)c(=O)oc4ccccc34)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-30-20-10-8-19(9-11-20)27-14-16-28(17-15-27)24-21-6-2-3-7-23(21)31-25(29)22(24)18-26-12-4-5-13-26/h2-3,6-11H,4-5,12-18H2,1H3
InChIKeyYUPURIVCLRTLFO-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.72
Rot. Bonds5

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

4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 23004569) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID23004569
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(N2CCN(c3c(CN4CCCC4)c(=O)oc4ccccc34)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-30-20-10-8-19(9-11-20)27-14-16-28(17-15-27)24-21-6-2-3-7-23(21)31-25(29)22(24)18-26-12-4-5-13-26/h2-3,6-11H,4-5,12-18H2,1H3
InChIKeyYUPURIVCLRTLFO-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 23004569) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one is COc1ccc(N2CCN(c3c(CN4CCCC4)c(=O)oc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is YUPURIVCLRTLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-20-10-8-19(9-11-20)27-14-16-28(17-15-27)24-21-6-2-3-7-23(21)31-25(29)22(24)18-26-12-4-5-13-26/h2-3,6-11H,4-5,12-18H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one?
4-[4-(4-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-(4-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 23004569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).