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

C28H38N2O4S — CID 74578543

IUPACN-[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
SMILESCOc1ccc(C(=O)NC2CCC3(C)CCC(C(C)C(=O)NCc4cccs4)C(O)C3C2C)cc1
InChIInChI=1S/C28H38N2O4S/c1-17(26(32)29-16-21-6-5-15-35-21)22-11-13-28(3)14-12-23(18(2)24(28)25(22)31)30-27(33)19-7-9-20(34-4)10-8-19/h5-10,15,17-18,22-25,31H,11-14,16H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyOKVYVQHCLCSBBT-UHFFFAOYSA-N
MW498.69 g/mol
LogP4.63
Rot. Bonds7

About 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

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 (PubChem CID 74578543) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID74578543
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC NameN-[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
SMILESCOc1ccc(C(=O)NC2CCC3(C)CCC(C(C)C(=O)NCc4cccs4)C(O)C3C2C)cc1
InChIInChI=1S/C28H38N2O4S/c1-17(26(32)29-16-21-6-5-15-35-21)22-11-13-28(3)14-12-23(18(2)24(28)25(22)31)30-27(33)19-7-9-20(34-4)10-8-19/h5-10,15,17-18,22-25,31H,11-14,16H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyOKVYVQHCLCSBBT-UHFFFAOYSA-N
XLogP4.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)NC2CCC3(C)CCC(C(C)C(=O)NCc4cccs4)C(O)C3C2C)cc1.
What is the InChIKey of 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?
The InChIKey is OKVYVQHCLCSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-17(26(32)29-16-21-6-5-15-35-21)22-11-13-28(3)14-12-23(18(2)24(28)25(22)31)30-27(33)19-7-9-20(34-4)10-8-19/h5-10,15,17-18,22-25,31H,11-14,16H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 498.69 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74578543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).