2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate

C20H25N3O4 — CID 67022844

IUPAC2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate
SMILESCC(C)COC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CCN1C(N)=O
InChIInChI=1S/C20H25N3O4/c1-13(2)12-26-19(24)18-10-17(6-8-23(18)20(21)25)27-16-4-3-15-11-22-7-5-14(15)9-16/h3-5,7,9,11,13,17-18H,6,8,10,12H2,1-2H3,(H2,21,25)/t17-,18-/m0/s1
InChIKeyOBMAJQNPIFNTFK-ROUUACIJSA-N
MW371.44 g/mol
LogP2.72
Rot. Bonds5

About 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate

2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate (PubChem CID 67022844) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate
PubChem CID67022844
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate
SMILESCC(C)COC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CCN1C(N)=O
InChIInChI=1S/C20H25N3O4/c1-13(2)12-26-19(24)18-10-17(6-8-23(18)20(21)25)27-16-4-3-15-11-22-7-5-14(15)9-16/h3-5,7,9,11,13,17-18H,6,8,10,12H2,1-2H3,(H2,21,25)/t17-,18-/m0/s1
InChIKeyOBMAJQNPIFNTFK-ROUUACIJSA-N
XLogP2.72
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate?
The IUPAC name of 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate (CID 67022844) is 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate is CC(C)COC(=O)[C@@H]1C[C@@H](Oc2ccc3cnccc3c2)CCN1C(N)=O.
What is the InChIKey of 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate?
The InChIKey is OBMAJQNPIFNTFK-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(2)12-26-19(24)18-10-17(6-8-23(18)20(21)25)27-16-4-3-15-11-22-7-5-14(15)9-16/h3-5,7,9,11,13,17-18H,6,8,10,12H2,1-2H3,(H2,21,25)/t17-,18-/m0/s1.
What are the key properties of 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate?
2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,4S)-1-carbamoyl-4-isoquinolin-6-yloxypiperidine-2-carboxylate is sourced from PubChem (CID 67022844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).