[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate

C26H38N4O4 — CID 118711541

IUPAC[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)COC(=O)Nc1cccc2[nH]ccc12
InChIInChI=1S/C26H38N4O4/c1-26(2,3)29-24(32)23-13-17-7-4-5-8-18(17)14-30(23)15-19(31)16-34-25(33)28-22-10-6-9-21-20(22)11-12-27-21/h6,9-12,17-19,23,27,31H,4-5,7-8,13-16H2,1-3H3,(H,28,33)(H,29,32)/t17-,18+,19+,23-/m0/s1
InChIKeyJENCYFMEVGOJAS-LVBDUCALSA-N
MW470.61 g/mol
LogP3.87
Rot. Bonds6

About [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate

[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate (PubChem CID 118711541) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate.

Molecular Properties

Compound Name[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate
PubChem CID118711541
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)COC(=O)Nc1cccc2[nH]ccc12
InChIInChI=1S/C26H38N4O4/c1-26(2,3)29-24(32)23-13-17-7-4-5-8-18(17)14-30(23)15-19(31)16-34-25(33)28-22-10-6-9-21-20(22)11-12-27-21/h6,9-12,17-19,23,27,31H,4-5,7-8,13-16H2,1-3H3,(H,28,33)(H,29,32)/t17-,18+,19+,23-/m0/s1
InChIKeyJENCYFMEVGOJAS-LVBDUCALSA-N
XLogP3.87
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate?
The IUPAC name of [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate (CID 118711541) is [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate.
What is the SMILES notation for [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate?
The canonical SMILES for [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)COC(=O)Nc1cccc2[nH]ccc12.
What is the InChIKey of [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate?
The InChIKey is JENCYFMEVGOJAS-LVBDUCALSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-26(2,3)29-24(32)23-13-17-7-4-5-8-18(17)14-30(23)15-19(31)16-34-25(33)28-22-10-6-9-21-20(22)11-12-27-21/h6,9-12,17-19,23,27,31H,4-5,7-8,13-16H2,1-3H3,(H,28,33)(H,29,32)/t17-,18+,19+,23-/m0/s1.
What are the key properties of [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate?
[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate has a molecular weight of 470.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl] N-(1H-indol-4-yl)carbamate is sourced from PubChem (CID 118711541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).