(4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C30H36F3N5O2 — CID 162434778

About (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

(4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 162434778) has the molecular formula C30H36F3N5O2 and a molecular weight of 555.65 g/mol. Its IUPAC name is (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 162434778
• Molecular Formula: C30H36F3N5O2
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.28
• IUPAC Name: (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: C[C@H]1CN(C(C#N)C2CCOC2)Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C30H36F3N5O2/c1-20-16-38(28(15-34)23-7-12-40-19-23)18-24-13-21(4-6-26(20)24)29(39)35-25-5-3-22(27(14-25)30(31,32)33)17-37-10-8-36(2)9-11-37/h3-6,13-14,20,23,28H,7-12,16-19H2,1-2H3,(H,35,39)/t20-,23?,28?/m0/s1
• InChIKey: XCDJIWNLCZWTJJ-PEUDDVFTSA-N
• XLogP: 4.55
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 162434778) is (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is C[C@H]1CN(C(C#N)C2CCOC2)Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc21.

What is the InChIKey of (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is XCDJIWNLCZWTJJ-PEUDDVFTSA-N. The full InChI is InChI=1S/C30H36F3N5O2/c1-20-16-38(28(15-34)23-7-12-40-19-23)18-24-13-21(4-6-26(20)24)29(39)35-25-5-3-22(27(14-25)30(31,32)33)17-37-10-8-36(2)9-11-37/h3-6,13-14,20,23,28H,7-12,16-19H2,1-2H3,(H,35,39)/t20-,23?,28?/m0/s1.

What are the key properties of (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

(4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[cyano(oxolan-3-yl)methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 162434778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).