2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

C33H35N5O3 — CID 58044048

About 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (PubChem CID 58044048) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.

Molecular Properties

• Compound Name: 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
• PubChem CID: 58044048
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
• SMILES: Cn1cc(-c2cccc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(Cc2cc3c(cn2)CCNC3)c1=O
• InChI: InChI=1S/C33H35N5O3/c1-36-19-24(13-22(32(36)40)14-25-15-23-17-34-10-8-21(23)18-35-25)27-6-4-7-30(29(27)20-39)38-12-9-31-28(33(38)41)16-26-5-2-3-11-37(26)31/h4,6-7,13,15-16,18-19,34,39H,2-3,5,8-12,14,17,20H2,1H3
• InChIKey: BCZHTHQSWOGGHI-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?

The IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (CID 58044048) is 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.

What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?

The canonical SMILES for 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is Cn1cc(-c2cccc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(Cc2cc3c(cn2)CCNC3)c1=O.

What is the InChIKey of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?

The InChIKey is BCZHTHQSWOGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-36-19-24(13-22(32(36)40)14-25-15-23-17-34-10-8-21(23)18-35-25)27-6-4-7-30(29(27)20-39)38-12-9-31-28(33(38)41)16-26-5-2-3-11-37(26)31/h4,6-7,13,15-16,18-19,34,39H,2-3,5,8-12,14,17,20H2,1H3.

What are the key properties of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?

2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one has a molecular weight of 549.68 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylmethyl)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is sourced from PubChem (CID 58044048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).