(4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H25NO5 — CID 20652099

IUPAC(4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CCc3ccccc3C2)C2C(C)CCC12
InChIInChI=1S/C21H25NO5/c1-13-7-8-16-17(19(23)25-2)12-26-20(18(13)16)27-21(24)22-10-9-14-5-3-4-6-15(14)11-22/h3-6,12-13,16,18,20H,7-11H2,1-2H3
InChIKeyPGEZUVSDLHWGKU-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.26
Rot. Bonds2

About (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate

(4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 20652099) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID20652099
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CCc3ccccc3C2)C2C(C)CCC12
InChIInChI=1S/C21H25NO5/c1-13-7-8-16-17(19(23)25-2)12-26-20(18(13)16)27-21(24)22-10-9-14-5-3-4-6-15(14)11-22/h3-6,12-13,16,18,20H,7-11H2,1-2H3
InChIKeyPGEZUVSDLHWGKU-UHFFFAOYSA-N
XLogP3.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652225
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
CID 170615715
methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
CID 35184726
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 110947442
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
CID 148550423
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2-oxoacetamide
CID 108506402
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 20652099) is (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)C1=COC(OC(=O)N2CCc3ccccc3C2)C2C(C)CCC12.
What is the InChIKey of (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PGEZUVSDLHWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13-7-8-16-17(19(23)25-2)12-26-20(18(13)16)27-21(24)22-10-9-14-5-3-4-6-15(14)11-22/h3-6,12-13,16,18,20H,7-11H2,1-2H3.
What are the key properties of (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate?
(4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl) 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 20652099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).