N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C27H39N3O4S — CID 20600720

About N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 20600720) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 20600720
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1S(=O)(=O)C(C)C)C(C)C
• InChI: InChI=1S/C27H39N3O4S/c1-19(2)29(20(3)4)17-15-28-27(31)26-25-13-12-24(34-23-10-8-7-9-11-23)18-22(25)14-16-30(26)35(32,33)21(5)6/h7-13,18-21,26H,14-17H2,1-6H3,(H,28,31)
• InChIKey: URAZLTPYZBSKJW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 20600720) is N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1S(=O)(=O)C(C)C)C(C)C.

What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is URAZLTPYZBSKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-19(2)29(20(3)4)17-15-28-27(31)26-25-13-12-24(34-23-10-8-7-9-11-23)18-22(25)14-16-30(26)35(32,33)21(5)6/h7-13,18-21,26H,14-17H2,1-6H3,(H,28,31).

What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 501.69 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[di(propan-2-yl)amino]ethyl]-6-phenoxy-2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 20600720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).