(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H26N4O4 — CID 55935335

IUPAC(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1
InChIInChI=1S/C26H26N4O4/c1-34-23-9-5-4-8-21(23)29-26(33)17-10-12-20(13-11-17)28-24(31)16-30-15-19-7-3-2-6-18(19)14-22(30)25(27)32/h2-13,22H,14-16H2,1H3,(H2,27,32)(H,28,31)(H,29,33)/t22-/m0/s1
InChIKeyOHFKGRNVQJMXMK-QFIPXVFZSA-N
MW458.52 g/mol
LogP2.80
Rot. Bonds7

About (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55935335) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55935335
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1
InChIInChI=1S/C26H26N4O4/c1-34-23-9-5-4-8-21(23)29-26(33)17-10-12-20(13-11-17)28-24(31)16-30-15-19-7-3-2-6-18(19)14-22(30)25(27)32/h2-13,22H,14-16H2,1H3,(H2,27,32)(H,28,31)(H,29,33)/t22-/m0/s1
InChIKeyOHFKGRNVQJMXMK-QFIPXVFZSA-N
XLogP2.80
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381869
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2439104
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
N-(2-methoxyphenyl)-4-[[2-(2-methylpiperidin-1-yl)acetyl]amino]benzamide
CID 16554821
4-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 51170589
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863287
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191
4-[(2-cyclopentylacetyl)amino]-N-(2-methoxyphenyl)benzamide
CID 9244990
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 11940884
methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758476
N-(2-methoxyphenyl)-4-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 16582076

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55935335) is (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1.
What is the InChIKey of (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OHFKGRNVQJMXMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-34-23-9-5-4-8-21(23)29-26(33)17-10-12-20(13-11-17)28-24(31)16-30-15-19-7-3-2-6-18(19)14-22(30)25(27)32/h2-13,22H,14-16H2,1H3,(H2,27,32)(H,28,31)(H,29,33)/t22-/m0/s1.
What are the key properties of (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55935335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).