tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate

C30H36N4O5S — CID 163581049

About tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate

tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate (PubChem CID 163581049) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 163581049
• Molecular Formula: C30H36N4O5S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.24
• IUPAC Name: tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate
• SMILES: CC(C)(C)OC(=O)NS(C)(=O)(O)N1CCC(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1
• InChI: InChI=1S/C30H36N4O5S/c1-29(2,3)39-28(36)33-40(6,37,38)34-13-11-19(12-14-34)20-8-10-21-23(16-20)30(4,5)27-25(26(21)35)22-9-7-18(17-31)15-24(22)32-27/h7-10,15-16,19,32H,11-14H2,1-6H3,(H2,33,36,37,38)
• InChIKey: GHOKTDAXOPZQAX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 135.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate (CID 163581049) is tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate is CC(C)(C)OC(=O)NS(C)(=O)(O)N1CCC(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1.

What is the InChIKey of tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate?

The InChIKey is GHOKTDAXOPZQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-29(2,3)39-28(36)33-40(6,37,38)34-13-11-19(12-14-34)20-8-10-21-23(16-20)30(4,5)27-25(26(21)35)22-9-7-18(17-31)15-24(22)32-27/h7-10,15-16,19,32H,11-14H2,1-6H3,(H2,33,36,37,38).

What are the key properties of tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate?

tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate has a molecular weight of 564.71 g/mol, XLogP of 5.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-1-yl]-hydroxy-methyl-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 163581049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).