2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid

C21H31N3O3 — CID 50961430

IUPAC2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1Cc1ncccc1C(=O)O
InChIInChI=1S/C21H31N3O3/c1-21(2,3)23-19(25)18-11-14-7-4-5-8-15(14)12-24(18)13-17-16(20(26)27)9-6-10-22-17/h6,9-10,14-15,18H,4-5,7-8,11-13H2,1-3H3,(H,23,25)(H,26,27)/t14-,15+,18-/m0/s1
InChIKeyLHKJUDHJSOKCQU-DAYGRLMNSA-N
MW373.50 g/mol
LogP3.08
Rot. Bonds4

About 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid

2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 50961430) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid
PubChem CID50961430
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1Cc1ncccc1C(=O)O
InChIInChI=1S/C21H31N3O3/c1-21(2,3)23-19(25)18-11-14-7-4-5-8-15(14)12-24(18)13-17-16(20(26)27)9-6-10-22-17/h6,9-10,14-15,18H,4-5,7-8,11-13H2,1-3H3,(H,23,25)(H,26,27)/t14-,15+,18-/m0/s1
InChIKeyLHKJUDHJSOKCQU-DAYGRLMNSA-N
XLogP3.08
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid (CID 50961430) is 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1Cc1ncccc1C(=O)O.
What is the InChIKey of 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is LHKJUDHJSOKCQU-DAYGRLMNSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2,3)23-19(25)18-11-14-7-4-5-8-15(14)12-24(18)13-17-16(20(26)27)9-6-10-22-17/h6,9-10,14-15,18H,4-5,7-8,11-13H2,1-3H3,(H,23,25)(H,26,27)/t14-,15+,18-/m0/s1.
What are the key properties of 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid?
2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50961430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).