N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H28N2O3S — CID 22549224

IUPACN-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C26H28N2O3S/c1-17(2)16-28-24(22-13-8-14-32-22)23(19-10-5-6-11-20(19)26(28)30)25(29)27-15-18-9-4-7-12-21(18)31-3/h4-14,17,23-24H,15-16H2,1-3H3,(H,27,29)
InChIKeyDRTXUXSSVIINLL-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.01
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549224) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549224
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C26H28N2O3S/c1-17(2)16-28-24(22-13-8-14-32-22)23(19-10-5-6-11-20(19)26(28)30)25(29)27-15-18-9-4-7-12-21(18)31-3/h4-14,17,23-24H,15-16H2,1-3H3,(H,27,29)
InChIKeyDRTXUXSSVIINLL-UHFFFAOYSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide
CID 16095384
N-[(2-Ethoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549315
N-Ethyl-4-[(3-methoxy-phenyl)-(8-thiophen-2-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 44306787
N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1245998
2-methoxy-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
CID 24982054
[4-(2-Methoxyphenyl)piperidino](2-thienyl)methanone
CID 574275
N-butan-2-yl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 11957264
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-methoxyphenyl)thiophene-2-carboxamide
CID 18180586
N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254058
N,N-Diethyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254060
N-[2-(4-methoxyphenyl)ethyl]-1-(2-thienylcarbonyl)-4-piperidinecarboxamide
CID 1075567
2-Methoxy-N-[1-(morpholin-4-YL)-1-(thiophen-2-YL)propan-2-YL]benzamide
CID 3238588

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549224) is N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccccc1CNC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DRTXUXSSVIINLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-17(2)16-28-24(22-13-8-14-32-22)23(19-10-5-6-11-20(19)26(28)30)25(29)27-15-18-9-4-7-12-21(18)31-3/h4-14,17,23-24H,15-16H2,1-3H3,(H,27,29).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).