[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone

C26H35N5O5 — CID 56652243

About [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone

[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone (PubChem CID 56652243) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
• PubChem CID: 56652243
• Molecular Formula: C26H35N5O5
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.26
• IUPAC Name: [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
• SMILES: COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cnc1OC
• InChI: InChI=1S/C26H35N5O5/c1-26(2)12-17(7-10-35-26)25(32)31-8-5-19(14-31)36-23-20-15-30(9-6-21(20)28-16-29-23)18-11-22(33-3)24(34-4)27-13-18/h11,13,16-17,19H,5-10,12,14-15H2,1-4H3/t17?,19-/m0/s1
• InChIKey: CODVXHVFSADFRF-NNBQYGFHSA-N
• XLogP: 2.64
• TPSA: 99.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?

The IUPAC name of [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone (CID 56652243) is [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone.

What is the SMILES notation for [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?

The canonical SMILES for [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone is COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cnc1OC.

What is the InChIKey of [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?

The InChIKey is CODVXHVFSADFRF-NNBQYGFHSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-26(2)12-17(7-10-35-26)25(32)31-8-5-19(14-31)36-23-20-15-30(9-6-21(20)28-16-29-23)18-11-22(33-3)24(34-4)27-13-18/h11,13,16-17,19H,5-10,12,14-15H2,1-4H3/t17?,19-/m0/s1.

What are the key properties of [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?

[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone has a molecular weight of 497.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone is sourced from PubChem (CID 56652243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).