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

C26H38N2O4 — CID 28962521

IUPACN-[(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
SMILESCOc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]3[C@@H]2C)cc1
InChIInChI=1S/C26H38N2O4/c1-15(24(30)27-18-7-8-18)20-11-13-26(3)14-12-21(16(2)22(26)23(20)29)28-25(31)17-5-9-19(32-4)10-6-17/h5-6,9-10,15-16,18,20-23,29H,7-8,11-14H2,1-4H3,(H,27,30)(H,28,31)/t15-,16+,20+,21-,22+,23-,26-/m0/s1
InChIKeyKNZIUABBUGLNHK-AJSRWPDWSA-N
MW442.60 g/mol
LogP3.53
Rot. Bonds6

About 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

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 (PubChem CID 28962521) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID28962521
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC NameN-[(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
SMILESCOc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]3[C@@H]2C)cc1
InChIInChI=1S/C26H38N2O4/c1-15(24(30)27-18-7-8-18)20-11-13-26(3)14-12-21(16(2)22(26)23(20)29)28-25(31)17-5-9-19(32-4)10-6-17/h5-6,9-10,15-16,18,20-23,29H,7-8,11-14H2,1-4H3,(H,27,30)(H,28,31)/t15-,16+,20+,21-,22+,23-,26-/m0/s1
InChIKeyKNZIUABBUGLNHK-AJSRWPDWSA-N
XLogP3.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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,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
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-[(1R,2S,4aR,7R,8S,8aS)-7-[(2S)-1-(cyclopentylamino)-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 162805568
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
N-[(1R,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-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 162802365
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
CID 95222841
N-[8-hydroxy-7-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
CID 74578549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]3[C@@H]2C)cc1.
What is the InChIKey of 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?
The InChIKey is KNZIUABBUGLNHK-AJSRWPDWSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-15(24(30)27-18-7-8-18)20-11-13-26(3)14-12-21(16(2)22(26)23(20)29)28-25(31)17-5-9-19(32-4)10-6-17/h5-6,9-10,15-16,18,20-23,29H,7-8,11-14H2,1-4H3,(H,27,30)(H,28,31)/t15-,16+,20+,21-,22+,23-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.60 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28962521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).