(1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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

C32H38N10O3 — CID 163273392

IUPAC(1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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
SMILESCOCCN1CCN(c2nc3c(N4C[C@@H]5C[C@H]4CO5)nc(-n4ncc5c(C)nc(-c6cnccc6OC)cc54)cc3n2C)CC1
InChIInChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m0/s1
InChIKeyNBILLXVMFPDPPM-VXKWHMMOSA-N
MW610.72 g/mol
LogP2.83
Rot. Bonds8

About (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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

(1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 163273392) has the molecular formula C32H38N10O3 and a molecular weight of 610.72 g/mol. Its IUPAC name is (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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(1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 CID163273392
Molecular FormulaC32H38N10O3
Molecular Weight610.72 g/mol
Exact Mass610.31
IUPAC Name(1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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
SMILESCOCCN1CCN(c2nc3c(N4C[C@@H]5C[C@H]4CO5)nc(-n4ncc5c(C)nc(-c6cnccc6OC)cc54)cc3n2C)CC1
InChIInChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m0/s1
InChIKeyNBILLXVMFPDPPM-VXKWHMMOSA-N
XLogP2.83
TPSA111.72 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 163273392) is (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 COCCN1CCN(c2nc3c(N4C[C@@H]5C[C@H]4CO5)nc(-n4ncc5c(C)nc(-c6cnccc6OC)cc54)cc3n2C)CC1.
What is the InChIKey of (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 NBILLXVMFPDPPM-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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?
(1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 610.72 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[2-[4-(2-methoxyethyl)piperazin-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 163273392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).