1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one

C18H26N4O2 — CID 92579001

About 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one

1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one (PubChem CID 92579001) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
• PubChem CID: 92579001
• Molecular Formula: C18H26N4O2
• Molecular Weight: 330.43 g/mol
• Exact Mass: 330.21
• IUPAC Name: 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
• SMILES: CC(=O)N1CC[C@H](c2ncc3c(n2)CCN(C(=O)CC(C)C)C3)C1
• InChI: InChI=1S/C18H26N4O2/c1-12(2)8-17(24)22-7-5-16-15(11-22)9-19-18(20-16)14-4-6-21(10-14)13(3)23/h9,12,14H,4-8,10-11H2,1-3H3/t14-/m0/s1
• InChIKey: FJCBUZMYVIWWAY-AWEZNQCLSA-N
• XLogP: 1.74
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.43
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one (CID 92579001) is 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one is CC(=O)N1CC[C@H](c2ncc3c(n2)CCN(C(=O)CC(C)C)C3)C1.

What is the InChIKey of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?

The InChIKey is FJCBUZMYVIWWAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12(2)8-17(24)22-7-5-16-15(11-22)9-19-18(20-16)14-4-6-21(10-14)13(3)23/h9,12,14H,4-8,10-11H2,1-3H3/t14-/m0/s1.

What are the key properties of 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?

1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 92579001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).