cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H34N4O — CID 170014331

IUPACcyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1c[nH]c2ncc(-c3cc4c(c(C5CCCN5)c3)CN(C(=O)C3CCCCC3)CC4)cc12
InChIInChI=1S/C28H34N4O/c1-18-15-30-27-23(18)14-22(16-31-27)21-12-20-9-11-32(28(33)19-6-3-2-4-7-19)17-25(20)24(13-21)26-8-5-10-29-26/h12-16,19,26,29H,2-11,17H2,1H3,(H,30,31)
InChIKeyKAYWOAPTEBYCIW-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.43
Rot. Bonds3

About cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170014331) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170014331
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Namecyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1c[nH]c2ncc(-c3cc4c(c(C5CCCN5)c3)CN(C(=O)C3CCCCC3)CC4)cc12
InChIInChI=1S/C28H34N4O/c1-18-15-30-27-23(18)14-22(16-31-27)21-12-20-9-11-32(28(33)19-6-3-2-4-7-19)17-25(20)24(13-21)26-8-5-10-29-26/h12-16,19,26,29H,2-11,17H2,1H3,(H,30,31)
InChIKeyKAYWOAPTEBYCIW-UHFFFAOYSA-N
XLogP5.43
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170014331) is cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1c[nH]c2ncc(-c3cc4c(c(C5CCCN5)c3)CN(C(=O)C3CCCCC3)CC4)cc12.
What is the InChIKey of cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is KAYWOAPTEBYCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-18-15-30-27-23(18)14-22(16-31-27)21-12-20-9-11-32(28(33)19-6-3-2-4-7-19)17-25(20)24(13-21)26-8-5-10-29-26/h12-16,19,26,29H,2-11,17H2,1H3,(H,30,31).
What are the key properties of cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 442.61 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170014331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).