N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide

C25H46N2O3 — CID 134787188

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
SMILESCCN(CC)C(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H46N2O3/c1-9-27(10-2)23(30)16(3)18-11-13-25(8)14-12-19(17(4)21(25)22(18)29)26-20(28)15-24(5,6)7/h16-19,21-22,29H,9-15H2,1-8H3,(H,26,28)/t16?,17-,18+,19+,21-,22+,25+/m1/s1
InChIKeyJIMBNUYQTGVXSH-KXGDFMPVSA-N
MW422.65 g/mol
LogP4.24
Rot. Bonds6

About N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide

N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide (PubChem CID 134787188) has the molecular formula C25H46N2O3 and a molecular weight of 422.65 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
PubChem CID134787188
Molecular FormulaC25H46N2O3
Molecular Weight422.65 g/mol
Exact Mass422.35
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide
SMILESCCN(CC)C(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H46N2O3/c1-9-27(10-2)23(30)16(3)18-11-13-25(8)14-12-19(17(4)21(25)22(18)29)26-20(28)15-24(5,6)7/h16-19,21-22,29H,9-15H2,1-8H3,(H,26,28)/t16?,17-,18+,19+,21-,22+,25+/m1/s1
InChIKeyJIMBNUYQTGVXSH-KXGDFMPVSA-N
XLogP4.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.65
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide (CID 134787188) is N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide is CCN(CC)C(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide?
The InChIKey is JIMBNUYQTGVXSH-KXGDFMPVSA-N. The full InChI is InChI=1S/C25H46N2O3/c1-9-27(10-2)23(30)16(3)18-11-13-25(8)14-12-19(17(4)21(25)22(18)29)26-20(28)15-24(5,6)7/h16-19,21-22,29H,9-15H2,1-8H3,(H,26,28)/t16?,17-,18+,19+,21-,22+,25+/m1/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide?
N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide has a molecular weight of 422.65 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-7-[1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 134787188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).