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

C31H35N9O3S — CID 163273371

IUPAC(1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOCCN1CCN(c2nc3c(N4C[C@H]5C[C@@H]4CO5)nc(-n4ncc5c(C)nc(-c6cnccc6OC)cc54)cc3s2)CC1
InChIInChI=1S/C31H35N9O3S/c1-19-22-16-33-40(25(22)13-24(34-19)23-15-32-5-4-26(23)42-3)28-14-27-29(30(35-28)39-17-21-12-20(39)18-43-21)36-31(44-27)38-8-6-37(7-9-38)10-11-41-2/h4-5,13-16,20-21H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyMPXQTWQXCSKCAW-NHCUHLMSSA-N
MW613.75 g/mol
LogP3.55
Rot. Bonds8

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

(1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 163273371) has the molecular formula C31H35N9O3S and a molecular weight of 613.75 g/mol. Its IUPAC name is (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID163273371
Molecular FormulaC31H35N9O3S
Molecular Weight613.75 g/mol
Exact Mass613.26
IUPAC Name(1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOCCN1CCN(c2nc3c(N4C[C@H]5C[C@@H]4CO5)nc(-n4ncc5c(C)nc(-c6cnccc6OC)cc54)cc3s2)CC1
InChIInChI=1S/C31H35N9O3S/c1-19-22-16-33-40(25(22)13-24(34-19)23-15-32-5-4-26(23)42-3)28-14-27-29(30(35-28)39-17-21-12-20(39)18-43-21)36-31(44-27)38-8-6-37(7-9-38)10-11-41-2/h4-5,13-16,20-21H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyMPXQTWQXCSKCAW-NHCUHLMSSA-N
XLogP3.55
TPSA106.79 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[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-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 163273371) is (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COCCN1CCN(c2nc3c(N4C[C@H]5C[C@@H]4CO5)nc(-n4ncc5c(C)nc(-c6cnccc6OC)cc54)cc3s2)CC1.
What is the InChIKey of (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is MPXQTWQXCSKCAW-NHCUHLMSSA-N. The full InChI is InChI=1S/C31H35N9O3S/c1-19-22-16-33-40(25(22)13-24(34-19)23-15-32-5-4-26(23)42-3)28-14-27-29(30(35-28)39-17-21-12-20(39)18-43-21)36-31(44-27)38-8-6-37(7-9-38)10-11-41-2/h4-5,13-16,20-21H,6-12,17-18H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 613.75 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 163273371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).