N-[(1S,2S,4aS,7S,8S,8aS)-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

C25H38N2O4 — CID 134787173

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-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
SMILESCOCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H38N2O4/c1-16(23(29)26-14-15-31-4)19-10-12-25(3)13-11-20(17(2)21(25)22(19)28)27-24(30)18-8-6-5-7-9-18/h5-9,16-17,19-22,28H,10-15H2,1-4H3,(H,26,29)(H,27,30)/t16?,17-,19+,20+,21-,22+,25+/m1/s1
InChIKeyIMNSLXQBEVZIPN-RJZHALTKSA-N
MW430.59 g/mol
LogP3.01
Rot. Bonds7

About N-[(1S,2S,4aS,7S,8S,8aS)-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

N-[(1S,2S,4aS,7S,8S,8aS)-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 (PubChem CID 134787173) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-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.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-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
PubChem CID134787173
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-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
SMILESCOCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C25H38N2O4/c1-16(23(29)26-14-15-31-4)19-10-12-25(3)13-11-20(17(2)21(25)22(19)28)27-24(30)18-8-6-5-7-9-18/h5-9,16-17,19-22,28H,10-15H2,1-4H3,(H,26,29)(H,27,30)/t16?,17-,19+,20+,21-,22+,25+/m1/s1
InChIKeyIMNSLXQBEVZIPN-RJZHALTKSA-N
XLogP3.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-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?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-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 134787173) is N-[(1S,2S,4aS,7S,8S,8aS)-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.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-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?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-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 is COCCNC(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-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?
The InChIKey is IMNSLXQBEVZIPN-RJZHALTKSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-16(23(29)26-14-15-31-4)19-10-12-25(3)13-11-20(17(2)21(25)22(19)28)27-24(30)18-8-6-5-7-9-18/h5-9,16-17,19-22,28H,10-15H2,1-4H3,(H,26,29)(H,27,30)/t16?,17-,19+,20+,21-,22+,25+/m1/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-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?
N-[(1S,2S,4aS,7S,8S,8aS)-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 has a molecular weight of 430.59 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-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 is sourced from PubChem (CID 134787173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).