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

C27H41N3O5 — CID 142611114

IUPACtert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane
SMILESCN(CC1CCC(C(=O)N2CCc3c([nH]c4ccccc34)C2)CC1)C(=O)OC(C)(C)C.COOC
InChIInChI=1S/C25H35N3O3.C2H6O2/c1-25(2,3)31-24(30)27(4)15-17-9-11-18(12-10-17)23(29)28-14-13-20-19-7-5-6-8-21(19)26-22(20)16-28;1-3-4-2/h5-8,17-18,26H,9-16H2,1-4H3;1-2H3
InChIKeyBBXXHRMHTIXYCN-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.92
Rot. Bonds4

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

tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane (PubChem CID 142611114) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane
PubChem CID142611114
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Nametert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane
SMILESCN(CC1CCC(C(=O)N2CCc3c([nH]c4ccccc34)C2)CC1)C(=O)OC(C)(C)C.COOC
InChIInChI=1S/C25H35N3O3.C2H6O2/c1-25(2,3)31-24(30)27(4)15-17-9-11-18(12-10-17)23(29)28-14-13-20-19-7-5-6-8-21(19)26-22(20)16-28;1-3-4-2/h5-8,17-18,26H,9-16H2,1-4H3;1-2H3
InChIKeyBBXXHRMHTIXYCN-UHFFFAOYSA-N
XLogP4.92
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[4-(4-methoxyphenyl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate
CID 142446347
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
5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 127675377
methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 118868557
tert-butyl (2S,4R)-4-phenylmethoxy-2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)pyrrolidine-1-carboxylate
CID 18654361
tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate
CID 142446210
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)methanone
CID 74236163
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-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
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
pyrrolidin-1-yl(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203529
tert-butyl 4-[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3316782

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane?
The IUPAC name of tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane (CID 142611114) is tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane.
What is the SMILES notation for tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane?
The canonical SMILES for tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane is CN(CC1CCC(C(=O)N2CCc3c([nH]c4ccccc34)C2)CC1)C(=O)OC(C)(C)C.COOC.
What is the InChIKey of tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane?
The InChIKey is BBXXHRMHTIXYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.C2H6O2/c1-25(2,3)31-24(30)27(4)15-17-9-11-18(12-10-17)23(29)28-14-13-20-19-7-5-6-8-21(19)26-22(20)16-28;1-3-4-2/h5-8,17-18,26H,9-16H2,1-4H3;1-2H3.
What are the key properties of tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane?
tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane has a molecular weight of 487.64 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[4-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;methylperoxymethane is sourced from PubChem (CID 142611114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).