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

C21H28N2O5 — CID 55410979

IUPACmethyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2Cc3ccccc3CC2C(=O)OC)CC1
InChIInChI=1S/C21H28N2O5/c1-3-28-20(25)15-8-10-22(11-9-15)14-19(24)23-13-17-7-5-4-6-16(17)12-18(23)21(26)27-2/h4-7,15,18H,3,8-14H2,1-2H3
InChIKeyVKCLKIWJKNULEB-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.39
Rot. Bonds5

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

methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55410979) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55410979
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namemethyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2Cc3ccccc3CC2C(=O)OC)CC1
InChIInChI=1S/C21H28N2O5/c1-3-28-20(25)15-8-10-22(11-9-15)14-19(24)23-13-17-7-5-4-6-16(17)12-18(23)21(26)27-2/h4-7,15,18H,3,8-14H2,1-2H3
InChIKeyVKCLKIWJKNULEB-UHFFFAOYSA-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 2-[2-(4-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 (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 124776376
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-[2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55411212
methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410566
methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75671920
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55530111
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55830194
methyl (3S)-2-[2-(2-oxo-1,3-thiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 99838445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55410979) is methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1CCN(CC(=O)N2Cc3ccccc3CC2C(=O)OC)CC1.
What is the InChIKey of methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is VKCLKIWJKNULEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-28-20(25)15-8-10-22(11-9-15)14-19(24)23-13-17-7-5-4-6-16(17)12-18(23)21(26)27-2/h4-7,15,18H,3,8-14H2,1-2H3.
What are the key properties of methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-(4-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 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55410979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).