(11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C30H46N4O2S — CID 92720667

About (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92720667) has the molecular formula C30H46N4O2S and a molecular weight of 526.79 g/mol. Its IUPAC name is (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92720667
• Molecular Formula: C30H46N4O2S
• Molecular Weight: 526.79 g/mol
• Exact Mass: 526.33
• IUPAC Name: (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCCC2)N(CCCN2C[C@H](C)C[C@H](C)C2)C3=O)s1
• InChI: InChI=1S/C30H46N4O2S/c1-5-24-16-25-27(37-24)17-26-28(35)34(14-10-13-32-18-21(2)15-22(3)19-32)30(4,20-33(25)26)29(36)31-23-11-8-6-7-9-12-23/h16-17,21-23H,5-15,18-20H2,1-4H3,(H,31,36)/t21-,22+,30-/m1/s1
• InChIKey: VIIJNUOQAAFSPP-VDZJOXJSSA-N
• XLogP: 5.69
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.79
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92720667) is (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCCC2)N(CCCN2C[C@H](C)C[C@H](C)C2)C3=O)s1.

What is the InChIKey of (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is VIIJNUOQAAFSPP-VDZJOXJSSA-N. The full InChI is InChI=1S/C30H46N4O2S/c1-5-24-16-25-27(37-24)17-26-28(35)34(14-10-13-32-18-21(2)15-22(3)19-32)30(4,20-33(25)26)29(36)31-23-11-8-6-7-9-12-23/h16-17,21-23H,5-15,18-20H2,1-4H3,(H,31,36)/t21-,22+,30-/m1/s1.

What are the key properties of (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 526.79 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-cycloheptyl-10-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethyl-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92720667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).