4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride

C27H33ClN4O — CID 142681082

IUPAC4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride
SMILESCc1noc(C)c1Cn1c(C)c(C)c2ccnc(N3CCC(Cc4ccccc4)CC3)c21.Cl
InChIInChI=1S/C27H32N4O.ClH/c1-18-20(3)31(17-25-19(2)29-32-21(25)4)26-24(18)10-13-28-27(26)30-14-11-23(12-15-30)16-22-8-6-5-7-9-22;/h5-10,13,23H,11-12,14-17H2,1-4H3;1H
InChIKeyKTBRSYLBCUIPRZ-UHFFFAOYSA-N
MW465.04 g/mol
LogP6.19
Rot. Bonds5

About 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride

4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride (PubChem CID 142681082) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride
PubChem CID142681082
Molecular FormulaC27H33ClN4O
Molecular Weight465.04 g/mol
Exact Mass464.23
IUPAC Name4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride
SMILESCc1noc(C)c1Cn1c(C)c(C)c2ccnc(N3CCC(Cc4ccccc4)CC3)c21.Cl
InChIInChI=1S/C27H32N4O.ClH/c1-18-20(3)31(17-25-19(2)29-32-21(25)4)26-24(18)10-13-28-27(26)30-14-11-23(12-15-30)16-22-8-6-5-7-9-22;/h5-10,13,23H,11-12,14-17H2,1-4H3;1H
InChIKeyKTBRSYLBCUIPRZ-UHFFFAOYSA-N
XLogP6.19
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride?
The IUPAC name of 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride (CID 142681082) is 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride is Cc1noc(C)c1Cn1c(C)c(C)c2ccnc(N3CCC(Cc4ccccc4)CC3)c21.Cl.
What is the InChIKey of 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride?
The InChIKey is KTBRSYLBCUIPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O.ClH/c1-18-20(3)31(17-25-19(2)29-32-21(25)4)26-24(18)10-13-28-27(26)30-14-11-23(12-15-30)16-22-8-6-5-7-9-22;/h5-10,13,23H,11-12,14-17H2,1-4H3;1H.
What are the key properties of 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride?
4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride has a molecular weight of 465.04 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-benzylpiperidin-1-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 142681082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).