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

C21H27N5O4 — CID 56650873

IUPAC1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(OC)c2)CC3)C1
InChIInChI=1S/C21H27N5O4/c1-4-19(27)26-7-5-15(11-26)30-20-16-12-25(8-6-17(16)23-13-24-20)14-9-18(28-2)21(29-3)22-10-14/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyXNKIKAXCGKGMKG-HNNXBMFYSA-N
MW413.48 g/mol
LogP1.84
Rot. Bonds6

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

1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 56650873) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one
PubChem CID56650873
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(OC)c2)CC3)C1
InChIInChI=1S/C21H27N5O4/c1-4-19(27)26-7-5-15(11-26)30-20-16-12-25(8-6-17(16)23-13-24-20)14-9-18(28-2)21(29-3)22-10-14/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyXNKIKAXCGKGMKG-HNNXBMFYSA-N
XLogP1.84
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ervogastat
CID 134262752
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
1-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-7-methoxy-1,8-naphthyridin-2(1H)-one
CID 15982407
Isopropyl 4-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 16036825
4-(2-{4-[(2,3-Dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}ethyl)-6-methoxypyrido[2,3-b]pyrazin-3(4H)-one
CID 24866867
8-[2-[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one
CID 25024304
Isopropyl 9-anti-({5-Methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}oxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 54584353
(S)-(3-((6-(6-Methoxy-5-methylpyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 56599298
[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 56654649
8-[2-[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypyrido[2,3-d]pyrimidin-7-one
CID 56834577
1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy]-pyrrolidin-1-yl}-propan-1-one
CID 57495287
1-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 57495355

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one (CID 56650873) is 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(OC)c2)CC3)C1.
What is the InChIKey of 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is XNKIKAXCGKGMKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-4-19(27)26-7-5-15(11-26)30-20-16-12-25(8-6-17(16)23-13-24-20)14-9-18(28-2)21(29-3)22-10-14/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 413.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 56650873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).