tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate

C25H32N6O3 — CID 156727669

IUPACtert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCOc1cc2c(nc1C)c(-c1ccc(N3CCN4CCCC4C3)nc1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N6O3/c1-16-20(33-5)13-19-23(27-16)22(28-31(19)24(32)34-25(2,3)4)17-8-9-21(26-14-17)30-12-11-29-10-6-7-18(29)15-30/h8-9,13-14,18H,6-7,10-12,15H2,1-5H3
InChIKeyZLPXZJADJZWQAS-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate

tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate (PubChem CID 156727669) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate
PubChem CID156727669
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Nametert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCOc1cc2c(nc1C)c(-c1ccc(N3CCN4CCCC4C3)nc1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N6O3/c1-16-20(33-5)13-19-23(27-16)22(28-31(19)24(32)34-25(2,3)4)17-8-9-21(26-14-17)30-12-11-29-10-6-7-18(29)15-30/h8-9,13-14,18H,6-7,10-12,15H2,1-5H3
InChIKeyZLPXZJADJZWQAS-UHFFFAOYSA-N
XLogP3.88
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxylic acid
CID 79935281
(8aR)-2-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129429947
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
2-(5-chloro-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79035612
(9aR)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 58006674
4-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]benzoic acid
CID 67144831
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 146315027
tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177173250
2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoxaline
CID 98763151
tert-butyl 4-[5-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146484957
tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 144859144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate (CID 156727669) is tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate is COc1cc2c(nc1C)c(-c1ccc(N3CCN4CCCC4C3)nc1)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate?
The InChIKey is ZLPXZJADJZWQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-16-20(33-5)13-19-23(27-16)22(28-31(19)24(32)34-25(2,3)4)17-8-9-21(26-14-17)30-12-11-29-10-6-7-18(29)15-30/h8-9,13-14,18H,6-7,10-12,15H2,1-5H3.
What are the key properties of tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate?
tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 156727669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).