3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea

C28H42N4O2 — CID 142611094

About 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea

3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea (PubChem CID 142611094) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea
• PubChem CID: 142611094
• Molecular Formula: C28H42N4O2
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.33
• IUPAC Name: 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea
• SMILES: CC(C)C1c2[nH]c3ccccc3c2CCN1C(=O)C1CCC(CN(C)C(=O)NC(C)(C)C)CC1
• InChI: InChI=1S/C28H42N4O2/c1-18(2)25-24-22(21-9-7-8-10-23(21)29-24)15-16-32(25)26(33)20-13-11-19(12-14-20)17-31(6)27(34)30-28(3,4)5/h7-10,18-20,25,29H,11-17H2,1-6H3,(H,30,34)
• InChIKey: TURSVOSGPXVQCQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea?

The IUPAC name of 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea (CID 142611094) is 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea.

What is the SMILES notation for 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea?

The canonical SMILES for 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea is CC(C)C1c2[nH]c3ccccc3c2CCN1C(=O)C1CCC(CN(C)C(=O)NC(C)(C)C)CC1.

What is the InChIKey of 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea?

The InChIKey is TURSVOSGPXVQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-18(2)25-24-22(21-9-7-8-10-23(21)29-24)15-16-32(25)26(33)20-13-11-19(12-14-20)17-31(6)27(34)30-28(3,4)5/h7-10,18-20,25,29H,11-17H2,1-6H3,(H,30,34).

What are the key properties of 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea?

3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea has a molecular weight of 466.67 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-methyl-1-[[4-(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]urea is sourced from PubChem (CID 142611094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).