(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid

C24H27ClN6O2 — CID 66897404

About (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid

(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66897404) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

• Compound Name: (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid
• PubChem CID: 66897404
• Molecular Formula: C24H27ClN6O2
• Molecular Weight: 466.97 g/mol
• Exact Mass: 466.19
• IUPAC Name: (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid
• SMILES: CC(C)(C)CN(Cc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)C(=O)O
• InChI: InChI=1S/C24H27ClN6O2/c1-24(2,3)14-31(23(32)33)13-17-6-7-18-9-16(17)5-4-15-8-19(11-26-10-15)29-22-27-12-20(25)21(28-18)30-22/h6-12H,4-5,13-14H2,1-3H3,(H,32,33)(H2,27,28,29,30)
• InChIKey: QTMJBGJXJKBALP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.97
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid?

The IUPAC name of (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid (CID 66897404) is (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid.

What is the SMILES notation for (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid?

The canonical SMILES for (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)C(=O)O.

What is the InChIKey of (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid?

The InChIKey is QTMJBGJXJKBALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-24(2,3)14-31(23(32)33)13-17-6-7-18-9-16(17)5-4-15-8-19(11-26-10-15)29-22-27-12-20(25)21(28-18)30-22/h6-12H,4-5,13-14H2,1-3H3,(H,32,33)(H2,27,28,29,30).

What are the key properties of (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid?

(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 466.97 g/mol, XLogP of 5.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66897404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).