methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate

C24H29N5O2 — CID 10454772

IUPACmethyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate
SMILESCOC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C24H29N5O2/c1-31-24(30)20-19-9-5-6-11-29(19)22-21(20)25-17-26-23(22)28-15-13-27(14-16-28)12-10-18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3
InChIKeyOKYABJMUNNWPDJ-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.92
Rot. Bonds5

About methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate

methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate (PubChem CID 10454772) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate
PubChem CID10454772
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Namemethyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate
SMILESCOC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C24H29N5O2/c1-31-24(30)20-19-9-5-6-11-29(19)22-21(20)25-17-26-23(22)28-15-13-27(14-16-28)12-10-18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3
InChIKeyOKYABJMUNNWPDJ-UHFFFAOYSA-N
XLogP2.92
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate 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 methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate?
The IUPAC name of methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate (CID 10454772) is methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate?
The canonical SMILES for methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate is COC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2.
What is the InChIKey of methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate?
The InChIKey is OKYABJMUNNWPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-31-24(30)20-19-9-5-6-11-29(19)22-21(20)25-17-26-23(22)28-15-13-27(14-16-28)12-10-18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3.
What are the key properties of methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate?
methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate is sourced from PubChem (CID 10454772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).