tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid

C22H24Cl2N4O3 — CID 175889194

About tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid

tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid (PubChem CID 175889194) has the molecular formula C22H24Cl2N4O3 and a molecular weight of 463.37 g/mol. Its IUPAC name is tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid
• PubChem CID: 175889194
• Molecular Formula: C22H24Cl2N4O3
• Molecular Weight: 463.37 g/mol
• Exact Mass: 462.12
• IUPAC Name: tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)c1nccc2c1[C@H]1CC[C@@H](C2)N1C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H24Cl2N4O3/c1-22(2,3)28(21(30)31)19-18-12(8-9-25-19)10-14-5-7-17(18)27(14)20(29)26-13-4-6-15(23)16(24)11-13/h4,6,8-9,11,14,17H,5,7,10H2,1-3H3,(H,26,29)(H,30,31)/t14-,17+/m0/s1
• InChIKey: OJJFKYQPTMDRPR-WMLDXEAASA-N
• XLogP: 5.97
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid (CID 175889194) is tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1nccc2c1[C@H]1CC[C@@H](C2)N1C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid?

The InChIKey is OJJFKYQPTMDRPR-WMLDXEAASA-N. The full InChI is InChI=1S/C22H24Cl2N4O3/c1-22(2,3)28(21(30)31)19-18-12(8-9-25-19)10-14-5-7-17(18)27(14)20(29)26-13-4-6-15(23)16(24)11-13/h4,6,8-9,11,14,17H,5,7,10H2,1-3H3,(H,26,29)(H,30,31)/t14-,17+/m0/s1.

What are the key properties of tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid?

tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid has a molecular weight of 463.37 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid is sourced from PubChem (CID 175889194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).