(4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C32H36N10O3 — CID 163273356

IUPAC(4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@H]5OCCN(C)[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C32H36N10O3/c1-18-21-13-34-42(24(21)10-23(35-18)22-12-33-6-5-27(22)43-4)29-11-25-30(31(36-29)41-14-20-9-19(41)17-45-20)37-32(39(25)3)40-15-26-28(16-40)44-8-7-38(26)2/h5-6,10-13,19-20,26,28H,7-9,14-17H2,1-4H3/t19-,20-,26+,28-/m1/s1
InChIKeyJSDGCGMLQVPQIL-RXAQGAHZSA-N
MW608.71 g/mol
LogP2.58
Rot. Bonds5

About (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 163273356) has the molecular formula C32H36N10O3 and a molecular weight of 608.71 g/mol. Its IUPAC name is (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID163273356
Molecular FormulaC32H36N10O3
Molecular Weight608.71 g/mol
Exact Mass608.30
IUPAC Name(4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@H]5OCCN(C)[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C32H36N10O3/c1-18-21-13-34-42(24(21)10-23(35-18)22-12-33-6-5-27(22)43-4)29-11-25-30(31(36-29)41-14-20-9-19(41)17-45-20)37-32(39(25)3)40-15-26-28(16-40)44-8-7-38(26)2/h5-6,10-13,19-20,26,28H,7-9,14-17H2,1-4H3/t19-,20-,26+,28-/m1/s1
InChIKeyJSDGCGMLQVPQIL-RXAQGAHZSA-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 (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 163273356) is (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@H]5OCCN(C)[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is JSDGCGMLQVPQIL-RXAQGAHZSA-N. The full InChI is InChI=1S/C32H36N10O3/c1-18-21-13-34-42(24(21)10-23(35-18)22-12-33-6-5-27(22)43-4)29-11-25-30(31(36-29)41-14-20-9-19(41)17-45-20)37-32(39(25)3)40-15-26-28(16-40)44-8-7-38(26)2/h5-6,10-13,19-20,26,28H,7-9,14-17H2,1-4H3/t19-,20-,26+,28-/m1/s1.
What are the key properties of (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][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 (4aS,7aR)-6-[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]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 163273356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).