(3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C31H33N9O3 — CID 163273526

IUPAC(3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@H]5COC[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C31H33N9O3/c1-17-22-10-33-40(25(22)7-24(34-17)23-9-32-5-4-27(23)41-3)28-8-26-29(30(35-28)39-13-21-6-20(39)16-43-21)36-31(37(26)2)38-11-18-14-42-15-19(18)12-38/h4-5,7-10,18-21H,6,11-16H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyJRRRIEYJHLXXDT-PLACYPQZSA-N
MW579.67 g/mol
LogP3.14
Rot. Bonds5

About (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

(3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 163273526) has the molecular formula C31H33N9O3 and a molecular weight of 579.67 g/mol. Its IUPAC name is (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID163273526
Molecular FormulaC31H33N9O3
Molecular Weight579.67 g/mol
Exact Mass579.27
IUPAC Name(3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@H]5COC[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C31H33N9O3/c1-17-22-10-33-40(25(22)7-24(34-17)23-9-32-5-4-27(23)41-3)28-8-26-29(30(35-28)39-13-21-6-20(39)16-43-21)36-31(37(26)2)38-11-18-14-42-15-19(18)12-38/h4-5,7-10,18-21H,6,11-16H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyJRRRIEYJHLXXDT-PLACYPQZSA-N
XLogP3.14
TPSA108.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 163273526) is (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@H]5COC[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is JRRRIEYJHLXXDT-PLACYPQZSA-N. The full InChI is InChI=1S/C31H33N9O3/c1-17-22-10-33-40(25(22)7-24(34-17)23-9-32-5-4-27(23)41-3)28-8-26-29(30(35-28)39-13-21-6-20(39)16-43-21)36-31(37(26)2)38-11-18-14-42-15-19(18)12-38/h4-5,7-10,18-21H,6,11-16H2,1-3H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
(3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 579.67 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[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]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 163273526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).