3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea

C29H39N3O2 — CID 123641580

About 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea

3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea (PubChem CID 123641580) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
• PubChem CID: 123641580
• Molecular Formula: C29H39N3O2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.30
• IUPAC Name: 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
• SMILES: CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1
• InChI: InChI=1S/C29H39N3O2/c1-28(2,3)21-9-11-22(12-10-21)30-27(34)31(5)26-25-16-20-8-13-23(33)17-24(20)29(26,4)14-15-32(25)18-19-6-7-19/h8-13,17,19,25-26,33H,6-7,14-16,18H2,1-5H3,(H,30,34)
• InChIKey: GXPZGACGTYTQKR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea?

The IUPAC name of 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea (CID 123641580) is 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea.

What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea?

The canonical SMILES for 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea is CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1.

What is the InChIKey of 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea?

The InChIKey is GXPZGACGTYTQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-28(2,3)21-9-11-22(12-10-21)30-27(34)31(5)26-25-16-20-8-13-23(33)17-24(20)29(26,4)14-15-32(25)18-19-6-7-19/h8-13,17,19,25-26,33H,6-7,14-16,18H2,1-5H3,(H,30,34).

What are the key properties of 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea?

3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea has a molecular weight of 461.65 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-1-[10-(cyclopropylmethyl)-4-hydroxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea is sourced from PubChem (CID 123641580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).