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

C24H31N5O5 — CID 56650874

IUPAC[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cnc1OC
InChIInChI=1S/C24H31N5O5/c1-31-21-11-17(12-25-23(21)32-2)28-8-4-20-19(14-28)22(27-15-26-20)34-18-3-7-29(13-18)24(30)16-5-9-33-10-6-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3/t18-/m0/s1
InChIKeyXRVBDGWSAMQLQD-SFHVURJKSA-N
MW469.54 g/mol
LogP1.86
Rot. Bonds6

About [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-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]-(oxan-4-yl)methanone (PubChem CID 56650874) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 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]-(oxan-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]-(oxan-4-yl)methanone
PubChem CID56650874
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
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]-(oxan-4-yl)methanone
SMILESCOc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cnc1OC
InChIInChI=1S/C24H31N5O5/c1-31-21-11-17(12-25-23(21)32-2)28-8-4-20-19(14-28)22(27-15-26-20)34-18-3-7-29(13-18)24(30)16-5-9-33-10-6-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3/t18-/m0/s1
InChIKeyXRVBDGWSAMQLQD-SFHVURJKSA-N
XLogP1.86
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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]-(oxan-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]-(oxan-4-yl)methanone (CID 56650874) is [(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-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]-(oxan-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]-(oxan-4-yl)methanone is COc1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)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]-(oxan-4-yl)methanone?
The InChIKey is XRVBDGWSAMQLQD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-31-21-11-17(12-25-23(21)32-2)28-8-4-20-19(14-28)22(27-15-26-20)34-18-3-7-29(13-18)24(30)16-5-9-33-10-6-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3/t18-/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]-(oxan-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]-(oxan-4-yl)methanone has a molecular weight of 469.54 g/mol, XLogP of 1.86, 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]-(oxan-4-yl)methanone is sourced from PubChem (CID 56650874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).