[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride

C27H33ClN4O — CID 67142102

About [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride (PubChem CID 67142102) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride.

Molecular Properties

• Compound Name: [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
• PubChem CID: 67142102
• Molecular Formula: C27H33ClN4O
• Molecular Weight: 465.04 g/mol
• Exact Mass: 464.23
• IUPAC Name: [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
• SMILES: C=CCn1c(C)c(C)c2cc(C(=O)N3CCCCC3)nc(N3CCc4ccccc4C3)c21.Cl
• InChI: InChI=1S/C27H32N4O.ClH/c1-4-13-31-20(3)19(2)23-17-24(27(32)29-14-8-5-9-15-29)28-26(25(23)31)30-16-12-21-10-6-7-11-22(21)18-30;/h4,6-7,10-11,17H,1,5,8-9,12-16,18H2,2-3H3;1H
• InChIKey: ZOFZHFVQNCSNCG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride (CID 67142102) is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride.

What is the SMILES notation for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride is C=CCn1c(C)c(C)c2cc(C(=O)N3CCCCC3)nc(N3CCc4ccccc4C3)c21.Cl.

What is the InChIKey of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The InChIKey is ZOFZHFVQNCSNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O.ClH/c1-4-13-31-20(3)19(2)23-17-24(27(32)29-14-8-5-9-15-29)28-26(25(23)31)30-16-12-21-10-6-7-11-22(21)18-30;/h4,6-7,10-11,17H,1,5,8-9,12-16,18H2,2-3H3;1H.

What are the key properties of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride has a molecular weight of 465.04 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-prop-2-enylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 67142102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).