2-[4-[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]piperazin-1-yl]ethanol

C31H36N10O3 — CID 163273347

IUPAC2-[4-[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]piperazin-1-yl]ethanol
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(CCO)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C31H36N10O3/c1-19-22-16-33-41(25(22)13-24(34-19)23-15-32-5-4-27(23)43-3)28-14-26-29(30(35-28)40-17-21-12-20(40)18-44-21)36-31(37(26)2)39-8-6-38(7-9-39)10-11-42/h4-5,13-16,20-21,42H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyRTCPGTHGJRLBFP-NHCUHLMSSA-N
MW596.70 g/mol
LogP2.17
Rot. Bonds7

About 2-[4-[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]piperazin-1-yl]ethanol

2-[4-[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]piperazin-1-yl]ethanol (PubChem CID 163273347) has the molecular formula C31H36N10O3 and a molecular weight of 596.70 g/mol. Its IUPAC name is 2-[4-[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]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[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]piperazin-1-yl]ethanol
PubChem CID163273347
Molecular FormulaC31H36N10O3
Molecular Weight596.70 g/mol
Exact Mass596.30
IUPAC Name2-[4-[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]piperazin-1-yl]ethanol
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(CCO)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C31H36N10O3/c1-19-22-16-33-41(25(22)13-24(34-19)23-15-32-5-4-27(23)43-3)28-14-26-29(30(35-28)40-17-21-12-20(40)18-44-21)36-31(37(26)2)39-8-6-38(7-9-39)10-11-42/h4-5,13-16,20-21,42H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyRTCPGTHGJRLBFP-NHCUHLMSSA-N
XLogP2.17
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[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]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[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]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[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]piperazin-1-yl]ethanol (CID 163273347) is 2-[4-[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]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[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]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[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]piperazin-1-yl]ethanol is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(CCO)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of 2-[4-[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]piperazin-1-yl]ethanol?
The InChIKey is RTCPGTHGJRLBFP-NHCUHLMSSA-N. The full InChI is InChI=1S/C31H36N10O3/c1-19-22-16-33-41(25(22)13-24(34-19)23-15-32-5-4-27(23)43-3)28-14-26-29(30(35-28)40-17-21-12-20(40)18-44-21)36-31(37(26)2)39-8-6-38(7-9-39)10-11-42/h4-5,13-16,20-21,42H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of 2-[4-[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]piperazin-1-yl]ethanol?
2-[4-[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]piperazin-1-yl]ethanol has a molecular weight of 596.70 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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]piperazin-1-yl]ethanol is sourced from PubChem (CID 163273347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).