[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate

C27H38N2O4 — CID 139842551

IUPAC[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate
SMILESCNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)OC(=O)c1cncc2ccccc12
InChIInChI=1S/C27H38N2O4/c1-18(2)13-21(26(31)28-3)15-24(30)25(14-19-9-5-4-6-10-19)33-27(32)23-17-29-16-20-11-7-8-12-22(20)23/h7-8,11-12,16-19,21,24-25,30H,4-6,9-10,13-15H2,1-3H3,(H,28,31)/t21-,24-,25-/m0/s1
InChIKeyBGECKHVWGQPAMC-TUSQITKMSA-N
MW454.61 g/mol
LogP4.89
Rot. Bonds10

About [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate

[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate (PubChem CID 139842551) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate
PubChem CID139842551
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate
SMILESCNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)OC(=O)c1cncc2ccccc12
InChIInChI=1S/C27H38N2O4/c1-18(2)13-21(26(31)28-3)15-24(30)25(14-19-9-5-4-6-10-19)33-27(32)23-17-29-16-20-11-7-8-12-22(20)23/h7-8,11-12,16-19,21,24-25,30H,4-6,9-10,13-15H2,1-3H3,(H,28,31)/t21-,24-,25-/m0/s1
InChIKeyBGECKHVWGQPAMC-TUSQITKMSA-N
XLogP4.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate?
The IUPAC name of [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate (CID 139842551) is [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate.
What is the SMILES notation for [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate?
The canonical SMILES for [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate is CNC(=O)[C@@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)OC(=O)c1cncc2ccccc12.
What is the InChIKey of [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate?
The InChIKey is BGECKHVWGQPAMC-TUSQITKMSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-18(2)13-21(26(31)28-3)15-24(30)25(14-19-9-5-4-6-10-19)33-27(32)23-17-29-16-20-11-7-8-12-22(20)23/h7-8,11-12,16-19,21,24-25,30H,4-6,9-10,13-15H2,1-3H3,(H,28,31)/t21-,24-,25-/m0/s1.
What are the key properties of [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate?
[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate has a molecular weight of 454.61 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl] isoquinoline-4-carboxylate is sourced from PubChem (CID 139842551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).