4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide

C29H33N7O — CID 10028748

IUPAC4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
SMILESO=C(NCc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C29H33N7O/c37-29(31-20-23-9-6-12-30-19-23)25-24-10-4-5-13-36(24)27-26(25)32-21-33-28(27)35-17-15-34(16-18-35)14-11-22-7-2-1-3-8-22/h1-3,6-9,12,19,21H,4-5,10-11,13-18,20H2,(H,31,37)
InChIKeyBKUZVURFDIKUEK-UHFFFAOYSA-N
MW495.63 g/mol
LogP3.46
Rot. Bonds7

About 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide

4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (PubChem CID 10028748) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.

Molecular Properties

Compound Name4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
PubChem CID10028748
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
SMILESO=C(NCc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C29H33N7O/c37-29(31-20-23-9-6-12-30-19-23)25-24-10-4-5-13-36(24)27-26(25)32-21-33-28(27)35-17-15-34(16-18-35)14-11-22-7-2-1-3-8-22/h1-3,6-9,12,19,21H,4-5,10-11,13-18,20H2,(H,31,37)
InChIKeyBKUZVURFDIKUEK-UHFFFAOYSA-N
XLogP3.46
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The IUPAC name of 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (CID 10028748) is 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.
What is the SMILES notation for 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The canonical SMILES for 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is O=C(NCc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2.
What is the InChIKey of 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The InChIKey is BKUZVURFDIKUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c37-29(31-20-23-9-6-12-30-19-23)25-24-10-4-5-13-36(24)27-26(25)32-21-33-28(27)35-17-15-34(16-18-35)14-11-22-7-2-1-3-8-22/h1-3,6-9,12,19,21H,4-5,10-11,13-18,20H2,(H,31,37).
What are the key properties of 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is sourced from PubChem (CID 10028748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).