(1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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

C31H35N9O3 — CID 163273497

IUPAC(1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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(N4CCOC(C)(C)C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C31H35N9O3/c1-18-21-14-33-40(24(21)11-23(34-18)22-13-32-7-6-26(22)41-5)27-12-25-28(29(35-27)39-15-20-10-19(39)16-42-20)36-30(37(25)4)38-8-9-43-31(2,3)17-38/h6-7,11-14,19-20H,8-10,15-17H2,1-5H3/t19-,20-/m1/s1
InChIKeyTWYXUSRECGYUJE-WOJBJXKFSA-N
MW581.68 g/mol
LogP3.67
Rot. Bonds5

About (1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-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 163273497) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is (1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-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 CID163273497
Molecular FormulaC31H35N9O3
Molecular Weight581.68 g/mol
Exact Mass581.29
IUPAC Name(1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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(N4CCOC(C)(C)C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C31H35N9O3/c1-18-21-14-33-40(24(21)11-23(34-18)22-13-32-7-6-26(22)41-5)27-12-25-28(29(35-27)39-15-20-10-19(39)16-42-20)36-30(37(25)4)38-8-9-43-31(2,3)17-38/h6-7,11-14,19-20H,8-10,15-17H2,1-5H3/t19-,20-/m1/s1
InChIKeyTWYXUSRECGYUJE-WOJBJXKFSA-N
XLogP3.67
TPSA108.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-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 163273497) is (1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-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(N4CCOC(C)(C)C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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 TWYXUSRECGYUJE-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-18-21-14-33-40(24(21)11-23(34-18)22-13-32-7-6-26(22)41-5)27-12-25-28(29(35-27)39-15-20-10-19(39)16-42-20)36-30(37(25)4)38-8-9-43-31(2,3)17-38/h6-7,11-14,19-20H,8-10,15-17H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of (1R,4R)-5-[2-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-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 581.68 g/mol, XLogP of 3.67, 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-(2,2-dimethylmorpholin-4-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 163273497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).