methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H26N2O3 — CID 112769331

IUPACmethyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CC(=O)NC(C)c1ccc2ccccc2c1
InChIInChI=1S/C25H26N2O3/c1-17(19-12-11-18-7-3-4-8-20(18)13-19)26-24(28)16-27-15-22-10-6-5-9-21(22)14-23(27)25(29)30-2/h3-13,17,23H,14-16H2,1-2H3,(H,26,28)
InChIKeyGCBHGJPNBIXNTD-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.62
Rot. Bonds5

About methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112769331) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112769331
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CC(=O)NC(C)c1ccc2ccccc2c1
InChIInChI=1S/C25H26N2O3/c1-17(19-12-11-18-7-3-4-8-20(18)13-19)26-24(28)16-27-15-22-10-6-5-9-21(22)14-23(27)25(29)30-2/h3-13,17,23H,14-16H2,1-2H3,(H,26,28)
InChIKeyGCBHGJPNBIXNTD-UHFFFAOYSA-N
XLogP3.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

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-oxo-2-(4-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758476
methyl (3R)-2-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11933035
methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758632
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
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
N-[(1S)-1-naphthalen-2-ylethyl]-2-[4,7,10-tris[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 102115111
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
methyl (3R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758250
methyl 2-[2-(3-iodoanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 47006291
methyl (3R)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758692

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112769331) is methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1CC(=O)NC(C)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GCBHGJPNBIXNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17(19-12-11-18-7-3-4-8-20(18)13-19)26-24(28)16-27-15-22-10-6-5-9-21(22)14-23(27)25(29)30-2/h3-13,17,23H,14-16H2,1-2H3,(H,26,28).
What are the key properties of methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112769331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).