2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide

C22H35N3O4S — CID 74578802

IUPAC2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESCC(C(=O)NCc1ccccn1)C1CCC2(C)CCC(NS(C)(=O)=O)C(C)C2C1O
InChIInChI=1S/C22H35N3O4S/c1-14(21(27)24-13-16-7-5-6-12-23-16)17-8-10-22(3)11-9-18(25-30(4,28)29)15(2)19(22)20(17)26/h5-7,12,14-15,17-20,25-26H,8-11,13H2,1-4H3,(H,24,27)
InChIKeyUCBAQLIELUYKDX-UHFFFAOYSA-N
MW437.61 g/mol
LogP2.08
Rot. Bonds6

About 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide

2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 74578802) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID74578802
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESCC(C(=O)NCc1ccccn1)C1CCC2(C)CCC(NS(C)(=O)=O)C(C)C2C1O
InChIInChI=1S/C22H35N3O4S/c1-14(21(27)24-13-16-7-5-6-12-23-16)17-8-10-22(3)11-9-18(25-30(4,28)29)15(2)19(22)20(17)26/h5-7,12,14-15,17-20,25-26H,8-11,13H2,1-4H3,(H,24,27)
InChIKeyUCBAQLIELUYKDX-UHFFFAOYSA-N
XLogP2.08
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 74578802) is 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide is CC(C(=O)NCc1ccccn1)C1CCC2(C)CCC(NS(C)(=O)=O)C(C)C2C1O.
What is the InChIKey of 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is UCBAQLIELUYKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-14(21(27)24-13-16-7-5-6-12-23-16)17-8-10-22(3)11-9-18(25-30(4,28)29)15(2)19(22)20(17)26/h5-7,12,14-15,17-20,25-26H,8-11,13H2,1-4H3,(H,24,27).
What are the key properties of 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide?
2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 437.61 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-7-(methanesulfonamido)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 74578802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).