[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride

C27H35ClN4O2 — CID 67141903

About [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 67141903) has the molecular formula C27H35ClN4O2 and a molecular weight of 483.06 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride
• PubChem CID: 67141903
• Molecular Formula: C27H35ClN4O2
• Molecular Weight: 483.06 g/mol
• Exact Mass: 482.24
• IUPAC Name: [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride
• SMILES: CCn1c(C)c(C)c2cc(C(=O)N3CCC(CO)CC3)nc(N3CCc4ccccc4C3)c21.Cl
• InChI: InChI=1S/C27H34N4O2.ClH/c1-4-31-19(3)18(2)23-15-24(27(33)29-12-9-20(17-32)10-13-29)28-26(25(23)31)30-14-11-21-7-5-6-8-22(21)16-30;/h5-8,15,20,32H,4,9-14,16-17H2,1-3H3;1H
• InChIKey: BPRZRSHWBLMTND-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.06
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride?

The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride (CID 67141903) is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride.

What is the SMILES notation for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride?

The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride is CCn1c(C)c(C)c2cc(C(=O)N3CCC(CO)CC3)nc(N3CCc4ccccc4C3)c21.Cl.

What is the InChIKey of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride?

The InChIKey is BPRZRSHWBLMTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2.ClH/c1-4-31-19(3)18(2)23-15-24(27(33)29-12-9-20(17-32)10-13-29)28-26(25(23)31)30-14-11-21-7-5-6-8-22(21)16-30;/h5-8,15,20,32H,4,9-14,16-17H2,1-3H3;1H.

What are the key properties of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride?

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 483.06 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 67141903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).