tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone

C45H62N6O4 — CID 158846976

IUPACtert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2
InChIInChI=1S/C25H35N3O3.C20H27N3O/c1-6-28-21-8-7-18(23(29)26-12-9-17(2)10-13-26)15-19(21)20-16-27(14-11-22(20)28)24(30)31-25(3,4)5;1-3-23-18-5-4-15(20(24)22-10-7-14(2)8-11-22)12-16(18)17-13-21-9-6-19(17)23/h7-8,15,17H,6,9-14,16H2,1-5H3;4-5,12,14,21H,3,6-11,13H2,1-2H3
InChIKeyIYYNPBOKRMYIES-UHFFFAOYSA-N
MW751.03 g/mol
LogP8.01
Rot. Bonds4

About tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone

tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 158846976) has the molecular formula C45H62N6O4 and a molecular weight of 751.03 g/mol. Its IUPAC name is tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Nametert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID158846976
Molecular FormulaC45H62N6O4
Molecular Weight751.03 g/mol
Exact Mass750.48
IUPAC Nametert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2
InChIInChI=1S/C25H35N3O3.C20H27N3O/c1-6-28-21-8-7-18(23(29)26-12-9-17(2)10-13-26)15-19(21)20-16-27(14-11-22(20)28)24(30)31-25(3,4)5;1-3-23-18-5-4-15(20(24)22-10-7-14(2)8-11-22)12-16(18)17-13-21-9-6-19(17)23/h7-8,15,17H,6,9-14,16H2,1-5H3;4-5,12,14,21H,3,6-11,13H2,1-2H3
InChIKeyIYYNPBOKRMYIES-UHFFFAOYSA-N
XLogP8.01
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.03
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59315979
tert-butyl 5-(cyclobutylmethyl)-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-(4-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 158387909
1-[8-(4-methylpiperidine-1-carbonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl]butan-1-one
CID 59315928
acetylene;[2-(cyclopropylmethyl)-5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296378
(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 59315901
(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone
CID 59315946
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 161376951
tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate
CID 86641500
prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 89069284
[2-[(2R)-2-hydroxycyclopentyl]-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 59316053
tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59316069
9-ethyl-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (CID 158846976) is tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CNCC2.
What is the InChIKey of tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is IYYNPBOKRMYIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.C20H27N3O/c1-6-28-21-8-7-18(23(29)26-12-9-17(2)10-13-26)15-19(21)20-16-27(14-11-22(20)28)24(30)31-25(3,4)5;1-3-23-18-5-4-15(20(24)22-10-7-14(2)8-11-22)12-16(18)17-13-21-9-6-19(17)23/h7-8,15,17H,6,9-14,16H2,1-5H3;4-5,12,14,21H,3,6-11,13H2,1-2H3.
What are the key properties of tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 751.03 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 158846976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).