3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide

C30H44N2O3S — CID 11720441

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C
InChIInChI=1S/C30H44N2O3S/c1-19-11-26(29(33)31-21(3)30-16-22-12-23(17-30)14-24(13-22)18-30)15-28(20(19)2)36(34,35)32-10-6-8-25-7-4-5-9-27(25)32/h11,15,21-25,27H,4-10,12-14,16-18H2,1-3H3,(H,31,33)
InChIKeyNYXHPCHUFPAKTQ-UHFFFAOYSA-N
MW512.76 g/mol
LogP5.98
Rot. Bonds5

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide (PubChem CID 11720441) has the molecular formula C30H44N2O3S and a molecular weight of 512.76 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide
PubChem CID11720441
Molecular FormulaC30H44N2O3S
Molecular Weight512.76 g/mol
Exact Mass512.31
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C
InChIInChI=1S/C30H44N2O3S/c1-19-11-26(29(33)31-21(3)30-16-22-12-23(17-30)14-24(13-22)18-30)15-28(20(19)2)36(34,35)32-10-6-8-25-7-4-5-9-27(25)32/h11,15,21-25,27H,4-10,12-14,16-18H2,1-3H3,(H,31,33)
InChIKeyNYXHPCHUFPAKTQ-UHFFFAOYSA-N
XLogP5.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide (CID 11720441) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide is Cc1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)N2CCCC3CCCCC32)c1C.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide?
The InChIKey is NYXHPCHUFPAKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O3S/c1-19-11-26(29(33)31-21(3)30-16-22-12-23(17-30)14-24(13-22)18-30)15-28(20(19)2)36(34,35)32-10-6-8-25-7-4-5-9-27(25)32/h11,15,21-25,27H,4-10,12-14,16-18H2,1-3H3,(H,31,33).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide has a molecular weight of 512.76 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide is sourced from PubChem (CID 11720441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).