methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H26N2O3 — CID 8758476

IUPACmethyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-15(2)16-8-10-19(11-9-16)23-21(25)14-24-13-18-7-5-4-6-17(18)12-20(24)22(26)27-3/h4-11,15,20H,12-14H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyXZIZEUHPENBKGV-HXUWFJFHSA-N
MW366.46 g/mol
LogP3.35
Rot. Bonds5

About methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758476) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758476
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-15(2)16-8-10-19(11-9-16)23-21(25)14-24-13-18-7-5-4-6-17(18)12-20(24)22(26)27-3/h4-11,15,20H,12-14H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyXZIZEUHPENBKGV-HXUWFJFHSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758632
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769331
methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769330
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
methyl (3R)-2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693845
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758716
methyl (3R)-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758600
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
methyl (3R)-2-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11933035

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758476) is methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XZIZEUHPENBKGV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15(2)16-8-10-19(11-9-16)23-21(25)14-24-13-18-7-5-4-6-17(18)12-20(24)22(26)27-3/h4-11,15,20H,12-14H2,1-3H3,(H,23,25)/t20-/m1/s1.
What are the key properties of methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).