6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine

C29H41N5O2 — CID 154641047

IUPAC6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2nnc(C3CCN(C4CCN(C(C)C)CC4)CC3)cc12
InChIInChI=1S/C29H41N5O2/c1-6-23-24-18-25(20-9-13-34(14-10-20)22-11-15-33(16-12-22)19(2)3)31-32-29(24)30-28(23)21-7-8-26(35-4)27(17-21)36-5/h7-8,17-20,22H,6,9-16H2,1-5H3,(H,30,32)
InChIKeyXWKHKAFPTOIHIR-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.26
Rot. Bonds7

About 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine

6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine (PubChem CID 154641047) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine
PubChem CID154641047
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCCc1c(-c2ccc(OC)c(OC)c2)[nH]c2nnc(C3CCN(C4CCN(C(C)C)CC4)CC3)cc12
InChIInChI=1S/C29H41N5O2/c1-6-23-24-18-25(20-9-13-34(14-10-20)22-11-15-33(16-12-22)19(2)3)31-32-29(24)30-28(23)21-7-8-26(35-4)27(17-21)36-5/h7-8,17-20,22H,6,9-16H2,1-5H3,(H,30,32)
InChIKeyXWKHKAFPTOIHIR-UHFFFAOYSA-N
XLogP5.26
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-N-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazole-2-carboxamide
CID 154640150
2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole
CID 134230262
2-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazole
CID 155226007
2-(3,4-dimethoxyphenyl)-5-(1-piperidin-4-ylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134230324
5-[1-(1-cyclohexylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-methyl-1H-indole
CID 134230502
2-[[2-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]acetonitrile
CID 134231138
2-(3,4-dimethoxyphenyl)-3-ethyl-5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]-1H-indole
CID 150673498
(1-cyclopropylpiperidin-4-yl)-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]piperidin-1-yl]methanone
CID 162736326
5-(1-benzylpyrrolidin-3-yl)-3-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]-1,2,4-oxadiazole
CID 154640026
3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol
CID 134230543
5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole
CID 175223781
2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
CID 134329820

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine (CID 154641047) is 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine is CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2nnc(C3CCN(C4CCN(C(C)C)CC4)CC3)cc12.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The InChIKey is XWKHKAFPTOIHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-6-23-24-18-25(20-9-13-34(14-10-20)22-11-15-33(16-12-22)19(2)3)31-32-29(24)30-28(23)21-7-8-26(35-4)27(17-21)36-5/h7-8,17-20,22H,6,9-16H2,1-5H3,(H,30,32).
What are the key properties of 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine has a molecular weight of 491.68 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 154641047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).