(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H25N3O4S — CID 93148373

IUPAC(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)N(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C24H25N3O4S/c1-30-20-13-16-10-11-27(24(29)26-17-7-4-3-5-8-17)19(18(16)14-21(20)31-2)15-25-23(28)22-9-6-12-32-22/h3-9,12-14,19H,10-11,15H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1
InChIKeyNAJIZNHUIQLTAC-LJQANCHMSA-N
MW451.55 g/mol
LogP4.33
Rot. Bonds6

About (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 93148373) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID93148373
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)N(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C24H25N3O4S/c1-30-20-13-16-10-11-27(24(29)26-17-7-4-3-5-8-17)19(18(16)14-21(20)31-2)15-25-23(28)22-9-6-12-32-22/h3-9,12-14,19H,10-11,15H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1
InChIKeyNAJIZNHUIQLTAC-LJQANCHMSA-N
XLogP4.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148092
(1R)-N-(3-fluorophenyl)-6,7-dimethoxy-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144943
(1R)-1-[[(4-chlorobenzoyl)amino]methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148378
1-[(furan-2-carbonylamino)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825730
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148096
(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144949
(1R)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144950
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
(1S)-N-(2-fluorophenyl)-6,7-dimethoxy-1-[[(2-methylbenzoyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151382
(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151463
(1S)-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148392

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 93148373) is (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)N(C(=O)Nc1ccccc1)CC2.
What is the InChIKey of (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NAJIZNHUIQLTAC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-30-20-13-16-10-11-27(24(29)26-17-7-4-3-5-8-17)19(18(16)14-21(20)31-2)15-25-23(28)22-9-6-12-32-22/h3-9,12-14,19H,10-11,15H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1.
What are the key properties of (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-N-phenyl-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 93148373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).