1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C33H34ClN5O2 — CID 164820970

About 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 164820970) has the molecular formula C33H34ClN5O2 and a molecular weight of 568.12 g/mol. Its IUPAC name is 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 164820970
• Molecular Formula: C33H34ClN5O2
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.24
• IUPAC Name: 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: CC(=O)N1CCc2c(cccc2-c2ccc3nc(NC4CCN(C(=O)c5ccc(Cl)cc5)C(C)C4)nc(C)c3c2)C1
• InChI: InChI=1S/C33H34ClN5O2/c1-20-17-27(13-16-39(20)32(41)23-7-10-26(34)11-8-23)36-33-35-21(2)30-18-24(9-12-31(30)37-33)28-6-4-5-25-19-38(22(3)40)15-14-29(25)28/h4-12,18,20,27H,13-17,19H2,1-3H3,(H,35,36,37)
• InChIKey: XRWPFYOPLPFUHE-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 164820970) is 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2c(cccc2-c2ccc3nc(NC4CCN(C(=O)c5ccc(Cl)cc5)C(C)C4)nc(C)c3c2)C1.

What is the InChIKey of 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is XRWPFYOPLPFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN5O2/c1-20-17-27(13-16-39(20)32(41)23-7-10-26(34)11-8-23)36-33-35-21(2)30-18-24(9-12-31(30)37-33)28-6-4-5-25-19-38(22(3)40)15-14-29(25)28/h4-12,18,20,27H,13-17,19H2,1-3H3,(H,35,36,37).

What are the key properties of 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 568.12 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 164820970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).