(9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C32H36N10O3 — CID 164514236

IUPAC(9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CCOC[C@@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C32H36N10O3/c1-19-23-14-34-42(26(23)11-25(35-19)24-13-33-5-4-28(24)43-3)29-12-27-30(31(36-29)41-16-22-10-20(41)18-45-22)37-32(38(27)2)40-7-6-39-8-9-44-17-21(39)15-40/h4-5,11-14,20-22H,6-10,15-18H2,1-3H3/t20-,21+,22-/m1/s1
InChIKeyIADFYKRIXOFINO-BHIFYINESA-N
MW608.71 g/mol
LogP2.58
Rot. Bonds5

About (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 164514236) has the molecular formula C32H36N10O3 and a molecular weight of 608.71 g/mol. Its IUPAC name is (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID164514236
Molecular FormulaC32H36N10O3
Molecular Weight608.71 g/mol
Exact Mass608.30
IUPAC Name(9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CCOC[C@@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C32H36N10O3/c1-19-23-14-34-42(26(23)11-25(35-19)24-13-33-5-4-28(24)43-3)29-12-27-30(31(36-29)41-16-22-10-20(41)18-45-22)37-32(38(27)2)40-7-6-39-8-9-44-17-21(39)15-40/h4-5,11-14,20-22H,6-10,15-18H2,1-3H3/t20-,21+,22-/m1/s1
InChIKeyIADFYKRIXOFINO-BHIFYINESA-N
XLogP2.58
TPSA111.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 164514236) is (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CCOC[C@@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is IADFYKRIXOFINO-BHIFYINESA-N. The full InChI is InChI=1S/C32H36N10O3/c1-19-23-14-34-42(26(23)11-25(35-19)24-13-33-5-4-28(24)43-3)29-12-27-30(31(36-29)41-16-22-10-20(41)18-45-22)37-32(38(27)2)40-7-6-39-8-9-44-17-21(39)15-40/h4-5,11-14,20-22H,6-10,15-18H2,1-3H3/t20-,21+,22-/m1/s1.
What are the key properties of (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 608.71 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]imidazo[4,5-c]pyridin-2-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 164514236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).