phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone

C29H31N5O — CID 10004696

IUPACphenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone
SMILESO=C(c1ccccc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C29H31N5O/c35-28(23-11-5-2-6-12-23)25-24-13-7-8-15-34(24)27-26(25)30-21-31-29(27)33-19-17-32(18-20-33)16-14-22-9-3-1-4-10-22/h1-6,9-12,21H,7-8,13-20H2
InChIKeyZPWRQSPJFYPJQB-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.36
Rot. Bonds6

About phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone

phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone (PubChem CID 10004696) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone
PubChem CID10004696
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Namephenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone
SMILESO=C(c1ccccc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C29H31N5O/c35-28(23-11-5-2-6-12-23)25-24-13-7-8-15-34(24)27-26(25)30-21-31-29(27)33-19-17-32(18-20-33)16-14-22-9-3-1-4-10-22/h1-6,9-12,21H,7-8,13-20H2
InChIKeyZPWRQSPJFYPJQB-UHFFFAOYSA-N
XLogP4.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone?
The IUPAC name of phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone (CID 10004696) is phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone.
What is the SMILES notation for phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone?
The canonical SMILES for phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone is O=C(c1ccccc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2.
What is the InChIKey of phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone?
The InChIKey is ZPWRQSPJFYPJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c35-28(23-11-5-2-6-12-23)25-24-13-7-8-15-34(24)27-26(25)30-21-31-29(27)33-19-17-32(18-20-33)16-14-22-9-3-1-4-10-22/h1-6,9-12,21H,7-8,13-20H2.
What are the key properties of phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone?
phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]methanone is sourced from PubChem (CID 10004696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).