1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one

C29H29Cl2N3O2 — CID 10186401

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)cnc21
InChIInChI=1S/C29H29Cl2N3O2/c1-33-27(21-7-9-22(30)10-8-21)24(25-17-23(31)19-32-28(25)33)11-12-26(35)34-15-13-29(36,14-16-34)18-20-5-3-2-4-6-20/h2-10,17,19,36H,11-16,18H2,1H3
InChIKeyRIYFBUBBDKMFDL-UHFFFAOYSA-N
MW522.48 g/mol
LogP6.08
Rot. Bonds6

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one

1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one (PubChem CID 10186401) has the molecular formula C29H29Cl2N3O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one
PubChem CID10186401
Molecular FormulaC29H29Cl2N3O2
Molecular Weight522.48 g/mol
Exact Mass521.16
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)cnc21
InChIInChI=1S/C29H29Cl2N3O2/c1-33-27(21-7-9-22(30)10-8-21)24(25-17-23(31)19-32-28(25)33)11-12-26(35)34-15-13-29(36,14-16-34)18-20-5-3-2-4-6-20/h2-10,17,19,36H,11-16,18H2,1H3
InChIKeyRIYFBUBBDKMFDL-UHFFFAOYSA-N
XLogP6.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

example 31 (24) [WO2012005227]
CID 68050761
1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-propan-1-one
CID 9871414
1-{3-[6-Chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridine-3-yl]-1-oxopropyl}-4-(phenylmethyl)-4-piperidinol
CID 10142159
1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[2-(4-chloro-phenyl)-1-methyl-1H-pyrrolo[3,2-c]pyridin-3-yl]-propan-1-one
CID 10228092
2-[1-[(4-Chlorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11573244
2-[1-[1-(4-Chlorophenyl)ethyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11638467
4-[2-[8-[(4-Chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 56597674
trans-4-{2-[9-(4-chlorobenzyl)-5,6,8,9-tetrahydro-7H-pyrido[4',3':4,5]pyrrolo[2,3-b]pyridin-7-yl]-2-oxoethyl}-1-methylcyclohexanecarboxylic ac
CID 56597841
4-[2-[8-[(4-Chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 56597675
trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 56597676
6-[8-[(4-Chloro-3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanoic acid
CID 89522741
4-[2-[8-[(4-Chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 89522752

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one (CID 10186401) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one is Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)cnc21.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
The InChIKey is RIYFBUBBDKMFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O2/c1-33-27(21-7-9-22(30)10-8-21)24(25-17-23(31)19-32-28(25)33)11-12-26(35)34-15-13-29(36,14-16-34)18-20-5-3-2-4-6-20/h2-10,17,19,36H,11-16,18H2,1H3.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one has a molecular weight of 522.48 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]propan-1-one is sourced from PubChem (CID 10186401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).