tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate

C30H33BrN4O3 — CID 175807741

About tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 175807741) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate
• PubChem CID: 175807741
• Molecular Formula: C30H33BrN4O3
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.17
• IUPAC Name: tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Cc2cc3c(cc2C#N)C(=O)c2c([nH]c4cc(Br)ccc24)C3(C)C)CC1
• InChI: InChI=1S/C30H33BrN4O3/c1-29(2,3)38-28(37)33-20-8-10-35(11-9-20)16-18-13-23-22(12-17(18)15-32)26(36)25-21-7-6-19(31)14-24(21)34-27(25)30(23,4)5/h6-7,12-14,20,34H,8-11,16H2,1-5H3,(H,33,37)
• InChIKey: LSXUXRYIGJBXTO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate (CID 175807741) is tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cc3c(cc2C#N)C(=O)c2c([nH]c4cc(Br)ccc24)C3(C)C)CC1.

What is the InChIKey of tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate?

The InChIKey is LSXUXRYIGJBXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-29(2,3)38-28(37)33-20-8-10-35(11-9-20)16-18-13-23-22(12-17(18)15-32)26(36)25-21-7-6-19(31)14-24(21)34-27(25)30(23,4)5/h6-7,12-14,20,34H,8-11,16H2,1-5H3,(H,33,37).

What are the key properties of tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 577.52 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3-bromo-9-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 175807741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).