3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C18H29N5O4 — CID 10691133

IUPAC3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](CCCc3nn[nH]n3)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C18H29N5O4/c1-3-27-17(24)15-10-14-9-12(5-4-6-16-19-21-22-20-16)7-8-13(14)11-23(15)18(25)26-2/h12-15H,3-11H2,1-2H3,(H,19,20,21,22)/t12-,13-,14+,15-/m0/s1
InChIKeyUBYGZKLKSCPKQQ-XQLPTFJDSA-N
MW379.46 g/mol
LogP1.96
Rot. Bonds6

About 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 10691133) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID10691133
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](CCCc3nn[nH]n3)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C18H29N5O4/c1-3-27-17(24)15-10-14-9-12(5-4-6-16-19-21-22-20-16)7-8-13(14)11-23(15)18(25)26-2/h12-15H,3-11H2,1-2H3,(H,19,20,21,22)/t12-,13-,14+,15-/m0/s1
InChIKeyUBYGZKLKSCPKQQ-XQLPTFJDSA-N
XLogP1.96
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-ethyl 2-O-methyl (3S,4aS,6S,8aR)-6-(2H-tetrazol-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10713997
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10714989
3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 11779497
3-O-ethyl 2-O-methyl (3S,4aR,8aS)-6-(2-cyanoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10567851
3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22294119
3-O-ethyl 2-O-methyl (3R,4aS,6S,8aS)-6-(diethoxyphosphorylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10342013
3-O-ethyl 2-O-methyl (3S,4aR,6R,8aR)-6-[3-(benzenesulfonamido)-3-oxopropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10648404
(3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 168971421
3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 21198505
3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22570629
[(2R)-1-ethoxy-1-oxopropan-2-yl] (3S)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 168971577
[(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
CID 177068784

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 10691133) is 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)[C@@H]1C[C@H]2C[C@@H](CCCc3nn[nH]n3)CC[C@H]2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is UBYGZKLKSCPKQQ-XQLPTFJDSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-3-27-17(24)15-10-14-9-12(5-4-6-16-19-21-22-20-16)7-8-13(14)11-23(15)18(25)26-2/h12-15H,3-11H2,1-2H3,(H,19,20,21,22)/t12-,13-,14+,15-/m0/s1.
What are the key properties of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 379.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[3-(2H-tetrazol-5-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 10691133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).