[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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

C42H69N5O3 — CID 177068689

IUPAC[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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
SMILES[2H]C1([2H])N[C@]([2H])(C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C42H69N5O3/c1-27(2)12-9-13-28(3)14-10-15-29(4)16-11-22-42(8)23-21-36-32(7)39(30(5)31(6)40(36)50-42)49-41(48)37-25-35-24-33(17-19-34(35)26-43-37)18-20-38-44-46-47-45-38/h27-29,33-35,37,43H,9-26H2,1-8H3,(H,44,45,46,47)/t28-,29-,33-,34+,35-,37+,42-/m1/s1/i26D2,37D
InChIKeyJNJVLYGXTKTNKY-VTXZRHGQSA-N
MW695.06 g/mol
LogP9.58
Rot. Bonds17

About [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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 (PubChem CID 177068689) has the molecular formula C42H69N5O3 and a molecular weight of 695.06 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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.

Molecular Properties

Compound Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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
PubChem CID177068689
Molecular FormulaC42H69N5O3
Molecular Weight695.06 g/mol
Exact Mass694.56
IUPAC Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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
SMILES[2H]C1([2H])N[C@]([2H])(C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C42H69N5O3/c1-27(2)12-9-13-28(3)14-10-15-29(4)16-11-22-42(8)23-21-36-32(7)39(30(5)31(6)40(36)50-42)49-41(48)37-25-35-24-33(17-19-34(35)26-43-37)18-20-38-44-46-47-45-38/h27-29,33-35,37,43H,9-26H2,1-8H3,(H,44,45,46,47)/t28-,29-,33-,34+,35-,37+,42-/m1/s1/i26D2,37D
InChIKeyJNJVLYGXTKTNKY-VTXZRHGQSA-N
XLogP9.58
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.06
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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?
The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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 177068689) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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.
What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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?
The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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 is [2H]C1([2H])N[C@]([2H])(C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21.
What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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?
The InChIKey is JNJVLYGXTKTNKY-VTXZRHGQSA-N. The full InChI is InChI=1S/C42H69N5O3/c1-27(2)12-9-13-28(3)14-10-15-29(4)16-11-22-42(8)23-21-36-32(7)39(30(5)31(6)40(36)50-42)49-41(48)37-25-35-24-33(17-19-34(35)26-43-37)18-20-38-44-46-47-45-38/h27-29,33-35,37,43H,9-26H2,1-8H3,(H,44,45,46,47)/t28-,29-,33-,34+,35-,37+,42-/m1/s1/i26D2,37D.
What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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?
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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 has a molecular weight of 695.06 g/mol, XLogP of 9.58, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-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 is sourced from PubChem (CID 177068689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).