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

C56H82Cl2N6O7 — CID 161234141

About tert-butyl N-[[4-(7-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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 161234141) has the molecular formula C56H82Cl2N6O7 and a molecular weight of 1022.21 g/mol. Its IUPAC name is tert-butyl N-[[4-(7-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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: 161234141
• Molecular Formula: C56H82Cl2N6O7
• Molecular Weight: 1022.21 g/mol
• Exact Mass: 1020.56
• IUPAC Name: tert-butyl N-[[4-(7-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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)C1NCCc2c1[nH]c1cc(Cl)ccc21.CC(C)C1c2[nH]c3cc(Cl)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/C28H40ClN3O3.C14H17ClN2.C14H25NO4/c1-17(2)25-24-22(21-12-11-20(29)15-23(21)30-24)13-14-32(25)26(33)19-9-7-18(8-10-19)16-31(6)27(34)35-28(3,4)5;1-8(2)13-14-11(5-6-16-13)10-4-3-9(15)7-12(10)17-14;1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h11-12,15,17-19,25,30H,7-10,13-14,16H2,1-6H3;3-4,7-8,13,16-17H,5-6H2,1-2H3;10-11H,5-9H2,1-4H3,(H,16,17)
• InChIKey: UZDJIFPIJHTMSR-UHFFFAOYSA-N
• XLogP: 12.98
• 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	1022.21
LogP ≤ 5	12.98
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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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 161234141) is tert-butyl N-[[4-(7-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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)C1NCCc2c1[nH]c1cc(Cl)ccc21.CC(C)C1c2[nH]c3cc(Cl)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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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 UZDJIFPIJHTMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O3.C14H17ClN2.C14H25NO4/c1-17(2)25-24-22(21-12-11-20(29)15-23(21)30-24)13-14-32(25)26(33)19-9-7-18(8-10-19)16-31(6)27(34)35-28(3,4)5;1-8(2)13-14-11(5-6-16-13)10-4-3-9(15)7-12(10)17-14;1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h11-12,15,17-19,25,30H,7-10,13-14,16H2,1-6H3;3-4,7-8,13,16-17H,5-6H2,1-2H3;10-11H,5-9H2,1-4H3,(H,16,17).

What are the key properties of tert-butyl N-[[4-(7-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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 1022.21 g/mol, XLogP of 12.98, 8 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-chloro-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]-N-methylcarbamate;7-chloro-1-propan-2-yl-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 161234141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).