tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate

C28H41N3O3 — CID 142446374

IUPACtert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate
SMILESCc1ccc2c3c([nH]c2c1)C(C(C)C)N(C(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1)CC3
InChIInChI=1S/C28H41N3O3/c1-17(2)25-24-22(21-12-7-18(3)15-23(21)30-24)13-14-31(25)26(32)20-10-8-19(9-11-20)16-29-27(33)34-28(4,5)6/h7,12,15,17,19-20,25,30H,8-11,13-14,16H2,1-6H3,(H,29,33)
InChIKeyRYAOYDGRRUIIQT-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.89
Rot. Bonds4

About tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate (PubChem CID 142446374) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate
PubChem CID142446374
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Nametert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate
SMILESCc1ccc2c3c([nH]c2c1)C(C(C)C)N(C(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1)CC3
InChIInChI=1S/C28H41N3O3/c1-17(2)25-24-22(21-12-7-18(3)15-23(21)30-24)13-14-31(25)26(32)20-10-8-19(9-11-20)16-29-27(33)34-28(4,5)6/h7,12,15,17,19-20,25,30H,8-11,13-14,16H2,1-6H3,(H,29,33)
InChIKeyRYAOYDGRRUIIQT-UHFFFAOYSA-N
XLogP5.89
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane
CID 145281618
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
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
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
tert-butyl N-[2-[7-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]carbamate
CID 126738700
tert-butyl N-[(1S)-1-[(1R)-7-bromo-2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methylsulfanylethyl]carbamate
CID 10575759
tert-butyl N-[[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 111496308
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-cyclohexylcarbamate;1-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 142446377
(4-ethylcyclohexyl)-[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 145281617
ethyl 4-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 156571983
tert-butyl N-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 164832714

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate (CID 142446374) is tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate is Cc1ccc2c3c([nH]c2c1)C(C(C)C)N(C(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1)CC3.
What is the InChIKey of tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate?
The InChIKey is RYAOYDGRRUIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-17(2)25-24-22(21-12-7-18(3)15-23(21)30-24)13-14-31(25)26(32)20-10-8-19(9-11-20)16-29-27(33)34-28(4,5)6/h7,12,15,17,19-20,25,30H,8-11,13-14,16H2,1-6H3,(H,29,33).
What are the key properties of tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate has a molecular weight of 467.65 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(7-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 142446374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).