(1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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

C37H47N11O3 — CID 164514235

IUPAC(1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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
SMILESCOCCN1CCN(C2CCN(c3nc4c(N5C[C@H]6C[C@@H]5CO6)nc(-n5ncc6c(C)nc(-c7cnccc7OC)cc65)cc4n3C)CC2)CC1
InChIInChI=1S/C37H47N11O3/c1-24-28-21-39-48(31(28)18-30(40-24)29-20-38-8-5-33(29)50-4)34-19-32-35(36(41-34)47-22-27-17-26(47)23-51-27)42-37(43(32)2)46-9-6-25(7-10-46)45-13-11-44(12-14-45)15-16-49-3/h5,8,18-21,25-27H,6-7,9-17,22-23H2,1-4H3/t26-,27-/m1/s1
InChIKeyWGOSHXHPYDVNFO-KAYWLYCHSA-N
MW693.86 g/mol
LogP3.29
Rot. Bonds9

About (1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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 164514235) has the molecular formula C37H47N11O3 and a molecular weight of 693.86 g/mol. Its IUPAC name is (1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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 CID164514235
Molecular FormulaC37H47N11O3
Molecular Weight693.86 g/mol
Exact Mass693.39
IUPAC Name(1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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
SMILESCOCCN1CCN(C2CCN(c3nc4c(N5C[C@H]6C[C@@H]5CO6)nc(-n5ncc6c(C)nc(-c7cnccc7OC)cc65)cc4n3C)CC2)CC1
InChIInChI=1S/C37H47N11O3/c1-24-28-21-39-48(31(28)18-30(40-24)29-20-38-8-5-33(29)50-4)34-19-32-35(36(41-34)47-22-27-17-26(47)23-51-27)42-37(43(32)2)46-9-6-25(7-10-46)45-13-11-44(12-14-45)15-16-49-3/h5,8,18-21,25-27H,6-7,9-17,22-23H2,1-4H3/t26-,27-/m1/s1
InChIKeyWGOSHXHPYDVNFO-KAYWLYCHSA-N
XLogP3.29
TPSA114.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.86
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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 164514235) is (1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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 COCCN1CCN(C2CCN(c3nc4c(N5C[C@H]6C[C@@H]5CO6)nc(-n5ncc6c(C)nc(-c7cnccc7OC)cc65)cc4n3C)CC2)CC1.
What is the InChIKey of (1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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 WGOSHXHPYDVNFO-KAYWLYCHSA-N. The full InChI is InChI=1S/C37H47N11O3/c1-24-28-21-39-48(31(28)18-30(40-24)29-20-38-8-5-33(29)50-4)34-19-32-35(36(41-34)47-22-27-17-26(47)23-51-27)42-37(43(32)2)46-9-6-25(7-10-46)45-13-11-44(12-14-45)15-16-49-3/h5,8,18-21,25-27H,6-7,9-17,22-23H2,1-4H3/t26-,27-/m1/s1.
What are the key properties of (1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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 693.86 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-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 164514235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).