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

C30H33ClN6O — CID 10414609

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

N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (PubChem CID 10414609) has the molecular formula C30H33ClN6O and a molecular weight of 529.09 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
• PubChem CID: 10414609
• Molecular Formula: C30H33ClN6O
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
• InChI: InChI=1S/C30H33ClN6O/c31-24-11-5-4-10-23(24)20-32-30(38)26-25-12-6-7-14-37(25)28-27(26)33-21-34-29(28)36-18-16-35(17-19-36)15-13-22-8-2-1-3-9-22/h1-5,8-11,21H,6-7,12-20H2,(H,32,38)
• InChIKey: UKUZGIQEQIHXCI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (CID 10414609) is N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is O=C(NCc1ccccc1Cl)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?

The InChIKey is UKUZGIQEQIHXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O/c31-24-11-5-4-10-23(24)20-32-30(38)26-25-12-6-7-14-37(25)28-27(26)33-21-34-29(28)36-18-16-35(17-19-36)15-13-22-8-2-1-3-9-22/h1-5,8-11,21H,6-7,12-20H2,(H,32,38).

What are the key properties of N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?

N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide has a molecular weight of 529.09 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is sourced from PubChem (CID 10414609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).