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

C27H42N2O4 — CID 162864301

IUPACN-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
SMILESCCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(OC)cc3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H42N2O4/c1-7-29(8-2)26(32)17(3)21-13-15-27(5)16-14-22(18(4)23(27)24(21)30)28-25(31)19-9-11-20(33-6)12-10-19/h9-12,17-18,21-24,30H,7-8,13-16H2,1-6H3,(H,28,31)/t17-,18+,21-,22-,23+,24-,27+/m0/s1
InChIKeyQHHRVSPIYNPWCT-WDVJAUCVSA-N
MW458.64 g/mol
LogP4.12
Rot. Bonds7

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

N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide (PubChem CID 162864301) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
PubChem CID162864301
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC NameN-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
SMILESCCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(OC)cc3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H42N2O4/c1-7-29(8-2)26(32)17(3)21-13-15-27(5)16-14-22(18(4)23(27)24(21)30)28-25(31)19-9-11-20(33-6)12-10-19/h9-12,17-18,21-24,30H,7-8,13-16H2,1-6H3,(H,28,31)/t17-,18+,21-,22-,23+,24-,27+/m0/s1
InChIKeyQHHRVSPIYNPWCT-WDVJAUCVSA-N
XLogP4.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 28962521
N-[(1R,2S,4aR,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 162810649
N-[8-hydroxy-1,4a-dimethyl-7-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 74578539
N-[8-hydroxy-1,4a-dimethyl-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 74578541
N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 45361556
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-cyanobenzamide
CID 95222765
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
CID 38031389
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenylacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
CID 28962886
N-[8-hydroxy-1,4a-dimethyl-7-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 74578543
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 162804808
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 95222736
4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
CID 75112073

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide (CID 162864301) is N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide is CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(OC)cc3)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?
The InChIKey is QHHRVSPIYNPWCT-WDVJAUCVSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-7-29(8-2)26(32)17(3)21-13-15-27(5)16-14-22(18(4)23(27)24(21)30)28-25(31)19-9-11-20(33-6)12-10-19/h9-12,17-18,21-24,30H,7-8,13-16H2,1-6H3,(H,28,31)/t17-,18+,21-,22-,23+,24-,27+/m0/s1.
What are the key properties of N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide?
N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide has a molecular weight of 458.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 162864301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).