(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

C29H31F3N4O3 — CID 58715030

IUPAC(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H31F3N4O3/c1-34(2)16-17-35(19-21-8-4-3-5-9-21)27(37)26-18-22-10-6-7-11-23(22)20-36(26)28(38)33-24-12-14-25(15-13-24)39-29(30,31)32/h3-15,26H,16-20H2,1-2H3,(H,33,38)/t26-/m0/s1
InChIKeyQMENIYAQKCWDRA-SANMLTNESA-N
MW540.59 g/mol
LogP5.13
Rot. Bonds8

About (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (PubChem CID 58715030) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
PubChem CID58715030
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC Name(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H31F3N4O3/c1-34(2)16-17-35(19-21-8-4-3-5-9-21)27(37)26-18-22-10-6-7-11-23(22)20-36(26)28(38)33-24-12-14-25(15-13-24)39-29(30,31)32/h3-15,26H,16-20H2,1-2H3,(H,33,38)/t26-/m0/s1
InChIKeyQMENIYAQKCWDRA-SANMLTNESA-N
XLogP5.13
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The IUPAC name of (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (CID 58715030) is (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is CN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The InChIKey is QMENIYAQKCWDRA-SANMLTNESA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-34(2)16-17-35(19-21-8-4-3-5-9-21)27(37)26-18-22-10-6-7-11-23(22)20-36(26)28(38)33-24-12-14-25(15-13-24)39-29(30,31)32/h3-15,26H,16-20H2,1-2H3,(H,33,38)/t26-/m0/s1.
What are the key properties of (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide has a molecular weight of 540.59 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is sourced from PubChem (CID 58715030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).