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

C29H32N10O2 — CID 164514169

IUPAC(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCNCC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C29H32N10O2/c1-17-20-14-32-39(23(20)11-22(33-17)21-13-31-5-4-25(21)40-3)26-12-24-27(28(34-26)38-15-19-10-18(38)16-41-19)35-29(36(24)2)37-8-6-30-7-9-37/h4-5,11-14,18-19,30H,6-10,15-16H2,1-3H3/t18-,19-/m1/s1
InChIKeyADRCPLXXAHLGJP-RTBURBONSA-N
MW552.64 g/mol
LogP2.47
Rot. Bonds5

About (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 164514169) has the molecular formula C29H32N10O2 and a molecular weight of 552.64 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-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID164514169
Molecular FormulaC29H32N10O2
Molecular Weight552.64 g/mol
Exact Mass552.27
IUPAC Name(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCNCC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C29H32N10O2/c1-17-20-14-32-39(23(20)11-22(33-17)21-13-31-5-4-25(21)40-3)26-12-24-27(28(34-26)38-15-19-10-18(38)16-41-19)35-29(36(24)2)37-8-6-30-7-9-37/h4-5,11-14,18-19,30H,6-10,15-16H2,1-3H3/t18-,19-/m1/s1
InChIKeyADRCPLXXAHLGJP-RTBURBONSA-N
XLogP2.47
TPSA111.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 164514169) is (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCNCC4)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-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is ADRCPLXXAHLGJP-RTBURBONSA-N. The full InChI is InChI=1S/C29H32N10O2/c1-17-20-14-32-39(23(20)11-22(33-17)21-13-31-5-4-25(21)40-3)26-12-24-27(28(34-26)38-15-19-10-18(38)16-41-19)35-29(36(24)2)37-8-6-30-7-9-37/h4-5,11-14,18-19,30H,6-10,15-16H2,1-3H3/t18-,19-/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-piperazin-1-ylimidazo[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-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 552.64 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 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-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 164514169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).