N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide

C23H34N2O2 — CID 9296439

IUPACN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C23H34N2O2/c1-23(2,3)20-10-8-18(9-11-20)22(27)24-14-12-21(26)25-15-13-17-6-4-5-7-19(17)16-25/h8-11,17,19H,4-7,12-16H2,1-3H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyUQFOHISUSIWBNF-PKOBYXMFSA-N
MW370.54 g/mol
LogP4.14
Rot. Bonds4

About N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide

N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide (PubChem CID 9296439) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
PubChem CID9296439
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC NameN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C23H34N2O2/c1-23(2,3)20-10-8-18(9-11-20)22(27)24-14-12-21(26)25-15-13-17-6-4-5-7-19(17)16-25/h8-11,17,19H,4-7,12-16H2,1-3H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyUQFOHISUSIWBNF-PKOBYXMFSA-N
XLogP4.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349224
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9295468
N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
CID 119423345
4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964230
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499358
N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295385
N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295389
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 43018890
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8574477
1-[2-[(4-tert-butylbenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120533814
4-fluoro-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119489602
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide (CID 9296439) is N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide?
The InChIKey is UQFOHISUSIWBNF-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-23(2,3)20-10-8-18(9-11-20)22(27)24-14-12-21(26)25-15-13-17-6-4-5-7-19(17)16-25/h8-11,17,19H,4-7,12-16H2,1-3H3,(H,24,27)/t17-,19+/m0/s1.
What are the key properties of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide?
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide has a molecular weight of 370.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide is sourced from PubChem (CID 9296439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).