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

C32H38N10O2 — CID 164514231

IUPAC(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@@H](C)N(C)[C@@H](C)C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C32H38N10O2/c1-18-14-40(15-19(2)38(18)4)32-37-30-27(39(32)5)11-29(36-31(30)41-16-22-9-21(41)17-44-22)42-26-10-25(35-20(3)23(26)13-34-42)24-12-33-8-7-28(24)43-6/h7-8,10-13,18-19,21-22H,9,14-17H2,1-6H3/t18-,19+,21-,22-/m1/s1
InChIKeyITTHIRCSWHCVSQ-NPDDRXJXSA-N
MW594.72 g/mol
LogP3.59
Rot. Bonds5

About (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 164514231) has the molecular formula C32H38N10O2 and a molecular weight of 594.72 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-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID164514231
Molecular FormulaC32H38N10O2
Molecular Weight594.72 g/mol
Exact Mass594.32
IUPAC Name(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@@H](C)N(C)[C@@H](C)C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C32H38N10O2/c1-18-14-40(15-19(2)38(18)4)32-37-30-27(39(32)5)11-29(36-31(30)41-16-22-9-21(41)17-44-22)42-26-10-25(35-20(3)23(26)13-34-42)24-12-33-8-7-28(24)43-6/h7-8,10-13,18-19,21-22H,9,14-17H2,1-6H3/t18-,19+,21-,22-/m1/s1
InChIKeyITTHIRCSWHCVSQ-NPDDRXJXSA-N
XLogP3.59
TPSA102.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 164514231) is (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4C[C@@H](C)N(C)[C@@H](C)C4)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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is ITTHIRCSWHCVSQ-NPDDRXJXSA-N. The full InChI is InChI=1S/C32H38N10O2/c1-18-14-40(15-19(2)38(18)4)32-37-30-27(39(32)5)11-29(36-31(30)41-16-22-9-21(41)17-44-22)42-26-10-25(35-20(3)23(26)13-34-42)24-12-33-8-7-28(24)43-6/h7-8,10-13,18-19,21-22H,9,14-17H2,1-6H3/t18-,19+,21-,22-/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-[(3S,5R)-3,4,5-trimethylpiperazin-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 594.72 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 12 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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 164514231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).