2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C26H30N6O2 — CID 165002877

About 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 165002877) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 165002877
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• SMILES: CC(=O)C[C@@H](c1cnc(C)nc1)N1CCn2cc(CCc3ccc4c(n3)NCCC4)cc2C1=O
• InChI: InChI=1S/C26H30N6O2/c1-17(33)12-23(21-14-28-18(2)29-15-21)32-11-10-31-16-19(13-24(31)26(32)34)5-7-22-8-6-20-4-3-9-27-25(20)30-22/h6,8,13-16,23H,3-5,7,9-12H2,1-2H3,(H,27,30)/t23-/m0/s1
• InChIKey: MEIVIHXUMAQXDQ-QHCPKHFHSA-N
• XLogP: 3.30
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 165002877) is 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is CC(=O)C[C@@H](c1cnc(C)nc1)N1CCn2cc(CCc3ccc4c(n3)NCCC4)cc2C1=O.

What is the InChIKey of 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is MEIVIHXUMAQXDQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17(33)12-23(21-14-28-18(2)29-15-21)32-11-10-31-16-19(13-24(31)26(32)34)5-7-22-8-6-20-4-3-9-27-25(20)30-22/h6,8,13-16,23H,3-5,7,9-12H2,1-2H3,(H,27,30)/t23-/m0/s1.

What are the key properties of 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 458.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(2-methylpyrimidin-5-yl)-3-oxobutyl]-7-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 165002877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).