tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C58H86F2N6O7 — CID 161457142

About tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid

tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 161457142) has the molecular formula C58H86F2N6O7 and a molecular weight of 1017.36 g/mol. Its IUPAC name is tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 161457142
• Molecular Formula: C58H86F2N6O7
• Molecular Weight: 1017.36 g/mol
• Exact Mass: 1016.65
• IUPAC Name: tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)CC1NCCc2c1[nH]c1cc(F)ccc21.CC(C)CC1c2[nH]c3cc(F)ccc3c2CCN1C(=O)C1CCC(CN(C)C(=O)OC(C)(C)C)CC1.CN(CC1CCC(C(=O)O)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H42FN3O3.C15H19FN2.C14H25NO4/c1-18(2)15-25-26-23(22-12-11-21(30)16-24(22)31-26)13-14-33(25)27(34)20-9-7-19(8-10-20)17-32(6)28(35)36-29(3,4)5;1-9(2)7-14-15-12(5-6-17-14)11-4-3-10(16)8-13(11)18-15;1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h11-12,16,18-20,25,31H,7-10,13-15,17H2,1-6H3;3-4,8-9,14,17-18H,5-7H2,1-2H3;10-11H,5-9H2,1-4H3,(H,16,17)
• InChIKey: WBHNDOQMRCMVIB-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 160.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.36
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 161457142) is tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)CC1NCCc2c1[nH]c1cc(F)ccc21.CC(C)CC1c2[nH]c3cc(F)ccc3c2CCN1C(=O)C1CCC(CN(C)C(=O)OC(C)(C)C)CC1.CN(CC1CCC(C(=O)O)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is WBHNDOQMRCMVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O3.C15H19FN2.C14H25NO4/c1-18(2)15-25-26-23(22-12-11-21(30)16-24(22)31-26)13-14-33(25)27(34)20-9-7-19(8-10-20)17-32(6)28(35)36-29(3,4)5;1-9(2)7-14-15-12(5-6-17-14)11-4-3-10(16)8-13(11)18-15;1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h11-12,16,18-20,25,31H,7-10,13-15,17H2,1-6H3;3-4,8-9,14,17-18H,5-7H2,1-2H3;10-11H,5-9H2,1-4H3,(H,16,17).

What are the key properties of tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 1017.36 g/mol, XLogP of 12.74, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[7-fluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]cyclohexyl]methyl]-N-methylcarbamate;7-fluoro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161457142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).