methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H28N2O5 — CID 124776376

IUPACmethyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)C1
InChIInChI=1S/C21H28N2O5/c1-3-28-20(25)17-9-6-10-22(12-17)14-19(24)23-13-16-8-5-4-7-15(16)11-18(23)21(26)27-2/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyHTGGXUPGWCGPHA-MSOLQXFVSA-N
MW388.46 g/mol
LogP1.39
Rot. Bonds5

About methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 124776376) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID124776376
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namemethyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)C1
InChIInChI=1S/C21H28N2O5/c1-3-28-20(25)17-9-6-10-22(12-17)14-19(24)23-13-16-8-5-4-7-15(16)11-18(23)21(26)27-2/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyHTGGXUPGWCGPHA-MSOLQXFVSA-N
XLogP1.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-2-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 124776377
methyl (3R)-2-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 52537618
methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410979
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55530111
methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55411212
methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55830194
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
methyl 1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 53421319
methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410566

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 124776376) is methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)C1.
What is the InChIKey of methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HTGGXUPGWCGPHA-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-28-20(25)17-9-6-10-22(12-17)14-19(24)23-13-16-8-5-4-7-15(16)11-18(23)21(26)27-2/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 124776376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).