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

C22H26N2O3 — CID 8758632

IUPACmethyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C22H26N2O3/c1-15(2)18-10-6-7-11-19(18)23-21(25)14-24-13-17-9-5-4-8-16(17)12-20(24)22(26)27-3/h4-11,15,20H,12-14H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyJQLIRDSAMKWRGR-HXUWFJFHSA-N
MW366.46 g/mol
LogP3.35
Rot. Bonds5

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

methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758632) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758632
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C22H26N2O3/c1-15(2)18-10-6-7-11-19(18)23-21(25)14-24-13-17-9-5-4-8-16(17)12-20(24)22(26)27-3/h4-11,15,20H,12-14H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyJQLIRDSAMKWRGR-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-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R)-2-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758716
methyl (3R)-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758476
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 84830532
methyl (3R)-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758600
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769331

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758632) is methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is JQLIRDSAMKWRGR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15(2)18-10-6-7-11-19(18)23-21(25)14-24-13-17-9-5-4-8-16(17)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-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[2-oxo-2-(2-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-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).