(1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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

C31H36N10O2 — CID 163273332

IUPAC(1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(C)C[C@@H]4C)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C31H36N10O2/c1-18-15-37(3)8-9-39(18)31-36-29-26(38(31)4)12-28(35-30(29)40-16-21-10-20(40)17-43-21)41-25-11-24(34-19(2)22(25)14-33-41)23-13-32-7-6-27(23)42-5/h6-7,11-14,18,20-21H,8-10,15-17H2,1-5H3/t18-,20+,21+/m0/s1
InChIKeyMGINZYBGSSGNQN-CEWLAPEOSA-N
MW580.70 g/mol
LogP3.20
Rot. Bonds5

About (1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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-[(2S)-2,4-dimethylpiperazin-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 163273332) has the molecular formula C31H36N10O2 and a molecular weight of 580.70 g/mol. Its IUPAC name is (1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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-[(2S)-2,4-dimethylpiperazin-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 CID163273332
Molecular FormulaC31H36N10O2
Molecular Weight580.70 g/mol
Exact Mass580.30
IUPAC Name(1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(C)C[C@@H]4C)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C31H36N10O2/c1-18-15-37(3)8-9-39(18)31-36-29-26(38(31)4)12-28(35-30(29)40-16-21-10-20(40)17-43-21)41-25-11-24(34-19(2)22(25)14-33-41)23-13-32-7-6-27(23)42-5/h6-7,11-14,18,20-21H,8-10,15-17H2,1-5H3/t18-,20+,21+/m0/s1
InChIKeyMGINZYBGSSGNQN-CEWLAPEOSA-N
XLogP3.20
TPSA102.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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-[(2S)-2,4-dimethylpiperazin-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-[(2S)-2,4-dimethylpiperazin-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 163273332) is (1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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-[(2S)-2,4-dimethylpiperazin-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-[(2S)-2,4-dimethylpiperazin-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 COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN(C)C[C@@H]4C)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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 MGINZYBGSSGNQN-CEWLAPEOSA-N. The full InChI is InChI=1S/C31H36N10O2/c1-18-15-37(3)8-9-39(18)31-36-29-26(38(31)4)12-28(35-30(29)40-16-21-10-20(40)17-43-21)41-25-11-24(34-19(2)22(25)14-33-41)23-13-32-7-6-27(23)42-5/h6-7,11-14,18,20-21H,8-10,15-17H2,1-5H3/t18-,20+,21+/m0/s1.
What are the key properties of (1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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-[(2S)-2,4-dimethylpiperazin-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 580.70 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[2-[(2S)-2,4-dimethylpiperazin-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 163273332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).