(1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C34H40N10O3 — CID 163273714

About (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 163273714) has the molecular formula C34H40N10O3 and a molecular weight of 636.76 g/mol. Its IUPAC name is (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
• PubChem CID: 163273714
• Molecular Formula: C34H40N10O3
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.33
• IUPAC Name: (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
• SMILES: COCCN1C[C@@H]2CN(c3nc4c(N5C[C@H]6C[C@@H]5CO6)nc(-n5ncc6c(C)nc(-c7cnccc7OC)cc65)cc4n3C)C[C@@H]2C1
• InChI: InChI=1S/C34H40N10O3/c1-20-25-13-36-44(28(25)10-27(37-20)26-12-35-6-5-30(26)46-4)31-11-29-32(33(38-31)43-18-24-9-23(43)19-47-24)39-34(40(29)2)42-16-21-14-41(7-8-45-3)15-22(21)17-42/h5-6,10-13,21-24H,7-9,14-19H2,1-4H3/t21-,22+,23-,24-/m1/s1
• InChIKey: DNDCOBFLKVMKNO-UEQSERJNSA-N
• XLogP: 3.07
• TPSA: 111.72 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The IUPAC name of (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 163273714) is (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

What is the SMILES notation for (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The canonical SMILES for (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COCCN1C[C@@H]2CN(c3nc4c(N5C[C@H]6C[C@@H]5CO6)nc(-n5ncc6c(C)nc(-c7cnccc7OC)cc65)cc4n3C)C[C@@H]2C1.

What is the InChIKey of (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The InChIKey is DNDCOBFLKVMKNO-UEQSERJNSA-N. The full InChI is InChI=1S/C34H40N10O3/c1-20-25-13-36-44(28(25)10-27(37-20)26-12-35-6-5-30(26)46-4)31-11-29-32(33(38-31)43-18-24-9-23(43)19-47-24)39-34(40(29)2)42-16-21-14-41(7-8-45-3)15-22(21)17-42/h5-6,10-13,21-24H,7-9,14-19H2,1-4H3/t21-,22+,23-,24-/m1/s1.

What are the key properties of (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

(1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 636.76 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-5-[2-[(3aS,6aR)-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 163273714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).