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

C19H21N3O3 — CID 55935092

IUPAC(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c1
InChIInChI=1S/C19H21N3O3/c1-25-16-8-4-7-15(10-16)21-18(23)12-22-11-14-6-3-2-5-13(14)9-17(22)19(20)24/h2-8,10,17H,9,11-12H2,1H3,(H2,20,24)(H,21,23)/t17-/m0/s1
InChIKeyCGDLYPNAAQYLHQ-KRWDZBQOSA-N
MW339.40 g/mol
LogP1.55
Rot. Bonds5

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

(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55935092) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55935092
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c1
InChIInChI=1S/C19H21N3O3/c1-25-16-8-4-7-15(10-16)21-18(23)12-22-11-14-6-3-2-5-13(14)9-17(22)19(20)24/h2-8,10,17H,9,11-12H2,1H3,(H2,20,24)(H,21,23)/t17-/m0/s1
InChIKeyCGDLYPNAAQYLHQ-KRWDZBQOSA-N
XLogP1.55
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381750
(3S)-2-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935335
(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693845
2-[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381869
(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55410790
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438016
(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51540000
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905905

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55935092) is (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c1.
What is the InChIKey of (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CGDLYPNAAQYLHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-16-8-4-7-15(10-16)21-18(23)12-22-11-14-6-3-2-5-13(14)9-17(22)19(20)24/h2-8,10,17H,9,11-12H2,1H3,(H2,20,24)(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55935092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).