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

C35H42N10O3 — CID 163273394

IUPAC(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(C)(N5CCOCC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C35H42N10O3/c1-22-25-19-37-45(28(25)16-27(38-22)26-18-36-8-5-30(26)46-4)31-17-29-32(33(39-31)44-20-24-15-23(44)21-48-24)40-34(41(29)3)42-9-6-35(2,7-10-42)43-11-13-47-14-12-43/h5,8,16-19,23-24H,6-7,9-15,20-21H2,1-4H3/t23-,24-/m1/s1
InChIKeyHMDFFHSACFXZBN-DNQXCXABSA-N
MW650.79 g/mol
LogP3.75
Rot. Bonds6

About (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 163273394) has the molecular formula C35H42N10O3 and a molecular weight of 650.79 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-methyl-4-morpholin-4-ylpiperidin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID163273394
Molecular FormulaC35H42N10O3
Molecular Weight650.79 g/mol
Exact Mass650.34
IUPAC Name(1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(C)(N5CCOCC5)CC4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C35H42N10O3/c1-22-25-19-37-45(28(25)16-27(38-22)26-18-36-8-5-30(26)46-4)31-17-29-32(33(39-31)44-20-24-15-23(44)21-48-24)40-34(41(29)3)42-9-6-35(2,7-10-42)43-11-13-47-14-12-43/h5,8,16-19,23-24H,6-7,9-15,20-21H2,1-4H3/t23-,24-/m1/s1
InChIKeyHMDFFHSACFXZBN-DNQXCXABSA-N
XLogP3.75
TPSA111.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 53.75
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-methyl-4-morpholin-4-ylpiperidin-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-methyl-4-morpholin-4-ylpiperidin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 163273394) is (1R,4R)-5-[6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-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-methyl-4-morpholin-4-ylpiperidin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCC(C)(N5CCOCC5)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-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is HMDFFHSACFXZBN-DNQXCXABSA-N. The full InChI is InChI=1S/C35H42N10O3/c1-22-25-19-37-45(28(25)16-27(38-22)26-18-36-8-5-30(26)46-4)31-17-29-32(33(39-31)44-20-24-15-23(44)21-48-24)40-34(41(29)3)42-9-6-35(2,7-10-42)43-11-13-47-14-12-43/h5,8,16-19,23-24H,6-7,9-15,20-21H2,1-4H3/t23-,24-/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-methyl-4-morpholin-4-ylpiperidin-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-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 650.79 g/mol, XLogP of 3.75, 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-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 163273394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).