3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C61H66ClN13O8 — CID 159601896

IUPAC3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCn1nc(-c2ccnc(Cl)c2)c2c(OC3CCOCC3)nccc21.Cn1nc(-c2ccnc(N3C[C@@H]4C[C@H]3CO4)c2)c2c(OC3CCOCC3)nccc21.c1cc(C2=NCc3ccnc(OC4CCOCC4)c32)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C22H25N5O3.C22H24N4O3.C17H17ClN4O2/c1-26-18-3-7-24-22(30-16-4-8-28-9-5-16)20(18)21(25-26)14-2-6-23-19(10-14)27-12-17-11-15(27)13-29-17;1-5-23-19(26-12-18-10-16(26)13-28-18)9-14(1)21-20-15(11-25-21)2-6-24-22(20)29-17-3-7-27-8-4-17;1-22-13-3-7-20-17(24-12-4-8-23-9-5-12)15(13)16(21-22)11-2-6-19-14(18)10-11/h2-3,6-7,10,15-17H,4-5,8-9,11-13H2,1H3;1-2,5-6,9,16-18H,3-4,7-8,10-13H2;2-3,6-7,10,12H,4-5,8-9H2,1H3/t15-,17-;16-,18-;/m00./s1
InChIKeyMLOUALKBHWZNRM-NFXVKBPFSA-N
MW1144.73 g/mol
LogP8.17
Rot. Bonds11

About 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane

3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 159601896) has the molecular formula C61H66ClN13O8 and a molecular weight of 1144.73 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID159601896
Molecular FormulaC61H66ClN13O8
Molecular Weight1144.73 g/mol
Exact Mass1143.48
IUPAC Name3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCn1nc(-c2ccnc(Cl)c2)c2c(OC3CCOCC3)nccc21.Cn1nc(-c2ccnc(N3C[C@@H]4C[C@H]3CO4)c2)c2c(OC3CCOCC3)nccc21.c1cc(C2=NCc3ccnc(OC4CCOCC4)c32)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C22H25N5O3.C22H24N4O3.C17H17ClN4O2/c1-26-18-3-7-24-22(30-16-4-8-28-9-5-16)20(18)21(25-26)14-2-6-23-19(10-14)27-12-17-11-15(27)13-29-17;1-5-23-19(26-12-18-10-16(26)13-28-18)9-14(1)21-20-15(11-25-21)2-6-24-22(20)29-17-3-7-27-8-4-17;1-22-13-3-7-20-17(24-12-4-8-23-9-5-12)15(13)16(21-22)11-2-6-19-14(18)10-11/h2-3,6-7,10,15-17H,4-5,8-9,11-13H2,1H3;1-2,5-6,9,16-18H,3-4,7-8,10-13H2;2-3,6-7,10,12H,4-5,8-9H2,1H3/t15-,17-;16-,18-;/m00./s1
InChIKeyMLOUALKBHWZNRM-NFXVKBPFSA-N
XLogP8.17
TPSA205.66 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.73
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 164514234
US10144734, Example 498
CID 134434996
US10144734, Example 417
CID 134435348
US10144734, Example 332
CID 134435354
US10144734, Example 428
CID 134436431
US10144734, Example 429
CID 134436432
US10144734, Example 427
CID 134436449
WO2022090481, Example I-172
CID 163273356
WO2022090481, Example I-207
CID 163273471
WO2022090481, Example I-224
CID 163273529
WO2022090481, Example I-167
CID 163273625
WO2022090481, Example I-201
CID 164514243

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 159601896) is 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cn1nc(-c2ccnc(Cl)c2)c2c(OC3CCOCC3)nccc21.Cn1nc(-c2ccnc(N3C[C@@H]4C[C@H]3CO4)c2)c2c(OC3CCOCC3)nccc21.c1cc(C2=NCc3ccnc(OC4CCOCC4)c32)cc(N2C[C@@H]3C[C@H]2CO3)n1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is MLOUALKBHWZNRM-NFXVKBPFSA-N. The full InChI is InChI=1S/C22H25N5O3.C22H24N4O3.C17H17ClN4O2/c1-26-18-3-7-24-22(30-16-4-8-28-9-5-16)20(18)21(25-26)14-2-6-23-19(10-14)27-12-17-11-15(27)13-29-17;1-5-23-19(26-12-18-10-16(26)13-28-18)9-14(1)21-20-15(11-25-21)2-6-24-22(20)29-17-3-7-27-8-4-17;1-22-13-3-7-20-17(24-12-4-8-23-9-5-12)15(13)16(21-22)11-2-6-19-14(18)10-11/h2-3,6-7,10,15-17H,4-5,8-9,11-13H2,1H3;1-2,5-6,9,16-18H,3-4,7-8,10-13H2;2-3,6-7,10,12H,4-5,8-9H2,1H3/t15-,17-;16-,18-;/m00./s1.
What are the key properties of 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 1144.73 g/mol, XLogP of 8.17, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 159601896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).