tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C58H88N6O7 — CID 158604961

About tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 158604961) has the molecular formula C58H88N6O7 and a molecular weight of 981.38 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 158604961
• Molecular Formula: C58H88N6O7
• Molecular Weight: 981.38 g/mol
• Exact Mass: 980.67
• IUPAC Name: tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: CN(CC1CCC(C(=O)O)CC1)C(=O)OC(C)(C)C.Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)C1CCC(CN(C)C(=O)OC(C)(C)C)CC1)C3C(C)C.Cc1ccc2[nH]c3c(c2c1)CCNC3C(C)C
• InChI: InChI=1S/C29H43N3O3.C15H20N2.C14H25NO4/c1-18(2)26-25-22(23-16-19(3)8-13-24(23)30-25)14-15-32(26)27(33)21-11-9-20(10-12-21)17-31(7)28(34)35-29(4,5)6;1-9(2)14-15-11(6-7-16-14)12-8-10(3)4-5-13(12)17-15;1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h8,13,16,18,20-21,26,30H,9-12,14-15,17H2,1-7H3;4-5,8-9,14,16-17H,6-7H2,1-3H3;10-11H,5-9H2,1-4H3,(H,16,17)
• InChIKey: HWCIWXNPAXDLMV-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 160.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.38
LogP ≤ 5	12.29
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-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 158604961) is tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CN(CC1CCC(C(=O)O)CC1)C(=O)OC(C)(C)C.Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)C1CCC(CN(C)C(=O)OC(C)(C)C)CC1)C3C(C)C.Cc1ccc2[nH]c3c(c2c1)CCNC3C(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is HWCIWXNPAXDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3.C15H20N2.C14H25NO4/c1-18(2)26-25-22(23-16-19(3)8-13-24(23)30-25)14-15-32(26)27(33)21-11-9-20(10-12-21)17-31(7)28(34)35-29(4,5)6;1-9(2)14-15-11(6-7-16-14)12-8-10(3)4-5-13(12)17-15;1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h8,13,16,18,20-21,26,30H,9-12,14-15,17H2,1-7H3;4-5,8-9,14,16-17H,6-7H2,1-3H3;10-11H,5-9H2,1-4H3,(H,16,17).

What are the key properties of tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 981.38 g/mol, XLogP of 12.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 158604961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).