(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C35H43N11O2 — CID 164514233

IUPAC(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(N5CCN(C)CC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C35H43N11O2/c1-22-26-19-37-46(29(26)16-28(38-22)27-18-36-8-5-31(27)47-4)32-17-30-33(34(39-32)45-20-25-15-24(45)21-48-25)40-35(42(30)3)44-9-6-23(7-10-44)43-13-11-41(2)12-14-43/h5,8,16-19,23-25H,6-7,9-15,20-21H2,1-4H3/t24-,25-/m1/s1
InChIKeyFPUQDSLBHPBGPO-JWQCQUIFSA-N
MW649.80 g/mol
LogP3.27
Rot. Bonds6

About (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 164514233) has the molecular formula C35H43N11O2 and a molecular weight of 649.80 g/mol. Its IUPAC name is (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID164514233
Molecular FormulaC35H43N11O2
Molecular Weight649.80 g/mol
Exact Mass649.36
IUPAC Name(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(N5CCN(C)CC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C35H43N11O2/c1-22-26-19-37-46(29(26)16-28(38-22)27-18-36-8-5-31(27)47-4)32-17-30-33(34(39-32)45-20-25-15-24(45)21-48-25)40-35(42(30)3)44-9-6-23(7-10-44)43-13-11-41(2)12-14-43/h5,8,16-19,23-25H,6-7,9-15,20-21H2,1-4H3/t24-,25-/m1/s1
InChIKeyFPUQDSLBHPBGPO-JWQCQUIFSA-N
XLogP3.27
TPSA105.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[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-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 164514233) is (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(N5CCN(C)CC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is FPUQDSLBHPBGPO-JWQCQUIFSA-N. The full InChI is InChI=1S/C35H43N11O2/c1-22-26-19-37-46(29(26)16-28(38-22)27-18-36-8-5-31(27)47-4)32-17-30-33(34(39-32)45-20-25-15-24(45)21-48-25)40-35(42(30)3)44-9-6-23(7-10-44)43-13-11-41(2)12-14-43/h5,8,16-19,23-25H,6-7,9-15,20-21H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 649.80 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 164514233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).