(6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone

C25H27Cl2N5O — CID 169003835

About (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone

(6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 169003835) has the molecular formula C25H27Cl2N5O and a molecular weight of 484.43 g/mol. Its IUPAC name is (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
• PubChem CID: 169003835
• Molecular Formula: C25H27Cl2N5O
• Molecular Weight: 484.43 g/mol
• Exact Mass: 483.16
• IUPAC Name: (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
• SMILES: CC1(C)c2cc(Cl)c(Cl)cc2CCN1C(=O)C1CCN(c2cc(-n3cccc3)ncn2)CC1
• InChI: InChI=1S/C25H27Cl2N5O/c1-25(2)19-14-21(27)20(26)13-18(19)7-12-32(25)24(33)17-5-10-31(11-6-17)23-15-22(28-16-29-23)30-8-3-4-9-30/h3-4,8-9,13-17H,5-7,10-12H2,1-2H3
• InChIKey: KYCNVQMSLVKENX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?

The IUPAC name of (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 169003835) is (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

What is the SMILES notation for (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?

The canonical SMILES for (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is CC1(C)c2cc(Cl)c(Cl)cc2CCN1C(=O)C1CCN(c2cc(-n3cccc3)ncn2)CC1.

What is the InChIKey of (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?

The InChIKey is KYCNVQMSLVKENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O/c1-25(2)19-14-21(27)20(26)13-18(19)7-12-32(25)24(33)17-5-10-31(11-6-17)23-15-22(28-16-29-23)30-8-3-4-9-30/h3-4,8-9,13-17H,5-7,10-12H2,1-2H3.

What are the key properties of (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?

(6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 484.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 169003835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).