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

C51H70N6O6 — CID 158387909

IUPACtert-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
SMILESCC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(=O)OC(C)(C)C)CC4)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3CC3CCC3)CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C28H39N3O3.C23H31N3O3/c1-19-10-13-29(14-11-19)26(32)21-8-9-24-22(16-21)23-18-30(27(33)34-28(2,3)4)15-12-25(23)31(24)17-20-6-5-7-20;1-15-7-10-25(11-8-15)21(27)16-5-6-19-17(13-16)18-14-26(12-9-20(18)24-19)22(28)29-23(2,3)4/h8-9,16,19-20H,5-7,10-15,17-18H2,1-4H3;5-6,13,15,24H,7-12,14H2,1-4H3
InChIKeyGWOXKVGYTDDLDM-UHFFFAOYSA-N
MW863.16 g/mol
LogP9.94
Rot. Bonds4

About 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

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 (PubChem CID 158387909) has the molecular formula C51H70N6O6 and a molecular weight of 863.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158387909
Molecular FormulaC51H70N6O6
Molecular Weight863.16 g/mol
Exact Mass862.54
IUPAC Nametert-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
SMILESCC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(=O)OC(C)(C)C)CC4)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3CC3CCC3)CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C28H39N3O3.C23H31N3O3/c1-19-10-13-29(14-11-19)26(32)21-8-9-24-22(16-21)23-18-30(27(33)34-28(2,3)4)15-12-25(23)31(24)17-20-6-5-7-20;1-15-7-10-25(11-8-15)21(27)16-5-6-19-17(13-16)18-14-26(12-9-20(18)24-19)22(28)29-23(2,3)4/h8-9,16,19-20H,5-7,10-15,17-18H2,1-4H3;5-6,13,15,24H,7-12,14H2,1-4H3
InChIKeyGWOXKVGYTDDLDM-UHFFFAOYSA-N
XLogP9.94
TPSA120.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.16
LogP ≤ 59.94
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-(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 with MolForge

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Related Compounds

tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 59315897
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
tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59315979
tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 68591101
(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethane
CID 143296321
(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate
CID 158145765
(2-cyclohexyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 173179128
acetylene;[2-(cyclopropylmethyl)-5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296378
[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 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-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68590668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(=O)OC(C)(C)C)CC4)CC1.CC1CCN(C(=O)c2ccc3c(c2)c2c(n3CC3CCC3)CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of 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?
The InChIKey is GWOXKVGYTDDLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3.C23H31N3O3/c1-19-10-13-29(14-11-19)26(32)21-8-9-24-22(16-21)23-18-30(27(33)34-28(2,3)4)15-12-25(23)31(24)17-20-6-5-7-20;1-15-7-10-25(11-8-15)21(27)16-5-6-19-17(13-16)18-14-26(12-9-20(18)24-19)22(28)29-23(2,3)4/h8-9,16,19-20H,5-7,10-15,17-18H2,1-4H3;5-6,13,15,24H,7-12,14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 863.16 g/mol, XLogP of 9.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158387909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).