N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

C31H32N4O4S — CID 11885282

IUPACN-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C2)cc1
InChIInChI=1S/C31H32N4O4S/c1-20(36)32-24-12-10-22(11-13-24)25-14-15-28-23-16-21(18-35(28)31(25)37)17-34(19-23)40(38,39)30-9-5-6-26-27(30)7-4-8-29(26)33(2)3/h4-15,21,23H,16-19H2,1-3H3,(H,32,36)/t21-,23+/m0/s1
InChIKeyAAKGEHJGQZJCDD-JTHBVZDNSA-N
MW556.69 g/mol
LogP4.50
Rot. Bonds5

About N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (PubChem CID 11885282) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
PubChem CID11885282
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC NameN-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C2)cc1
InChIInChI=1S/C31H32N4O4S/c1-20(36)32-24-12-10-22(11-13-24)25-14-15-28-23-16-21(18-35(28)31(25)37)17-34(19-23)40(38,39)30-9-5-6-26-27(30)7-4-8-29(26)33(2)3/h4-15,21,23H,16-19H2,1-3H3,(H,32,36)/t21-,23+/m0/s1
InChIKeyAAKGEHJGQZJCDD-JTHBVZDNSA-N
XLogP4.50
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (CID 11885282) is N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)C2)cc1.
What is the InChIKey of N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?
The InChIKey is AAKGEHJGQZJCDD-JTHBVZDNSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-20(36)32-24-12-10-22(11-13-24)25-14-15-28-23-16-21(18-35(28)31(25)37)17-34(19-23)40(38,39)30-9-5-6-26-27(30)7-4-8-29(26)33(2)3/h4-15,21,23H,16-19H2,1-3H3,(H,32,36)/t21-,23+/m0/s1.
What are the key properties of N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?
N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide has a molecular weight of 556.69 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,9R)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is sourced from PubChem (CID 11885282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).