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

C32H34N6O3 — CID 54596514

About 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)-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-ylamino)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (PubChem CID 54596514) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)-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-ylamino)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
• PubChem CID: 54596514
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)-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(Nc2cc3c(cn2)CCNC3)c1=O
• InChI: InChI=1S/C32H34N6O3/c1-36-18-22(13-27(32(36)41)35-30-14-21-16-33-10-8-20(21)17-34-30)24-6-4-7-28(26(24)19-39)38-12-9-29-25(31(38)40)15-23-5-2-3-11-37(23)29/h4,6-7,13-15,17-18,33,39H,2-3,5,8-12,16,19H2,1H3,(H,34,35)
• InChIKey: QOKKDFGVFBTZCP-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 104.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-ylamino)-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-ylamino)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (CID 54596514) is 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)-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-ylamino)-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-ylamino)-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(Nc2cc3c(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-ylamino)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?

The InChIKey is QOKKDFGVFBTZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-36-18-22(13-27(32(36)41)35-30-14-21-16-33-10-8-20(21)17-34-30)24-6-4-7-28(26(24)19-39)38-12-9-29-25(31(38)40)15-23-5-2-3-11-37(23)29/h4,6-7,13-15,17-18,33,39H,2-3,5,8-12,16,19H2,1H3,(H,34,35).

What are the key properties of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(5,6,7,8-tetrahydro-2,6-naphthyridin-3-ylamino)-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-ylamino)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one has a molecular weight of 550.66 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-ylamino)-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is sourced from PubChem (CID 54596514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).