tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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

C52H67N7O6 — CID 158402956

IUPACtert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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(n3Cc3ccccn3)CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C29H36N4O3.C23H31N3O3/c1-20-10-14-31(15-11-20)27(34)21-8-9-25-23(17-21)24-19-32(28(35)36-29(2,3)4)16-12-26(24)33(25)18-22-7-5-6-13-30-22;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/h5-9,13,17,20H,10-12,14-16,18-19H2,1-4H3;5-6,13,15,24H,7-12,14H2,1-4H3
InChIKeyGYIDIFYIACJHFW-UHFFFAOYSA-N
MW886.15 g/mol
LogP9.58
Rot. Bonds4

About tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 158402956) has the molecular formula C52H67N7O6 and a molecular weight of 886.15 g/mol. Its IUPAC name is tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 CID158402956
Molecular FormulaC52H67N7O6
Molecular Weight886.15 g/mol
Exact Mass885.52
IUPAC Nametert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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(n3Cc3ccccn3)CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C29H36N4O3.C23H31N3O3/c1-20-10-14-31(15-11-20)27(34)21-8-9-25-23(17-21)24-19-32(28(35)36-29(2,3)4)16-12-26(24)33(25)18-22-7-5-6-13-30-22;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/h5-9,13,17,20H,10-12,14-16,18-19H2,1-4H3;5-6,13,15,24H,7-12,14H2,1-4H3
InChIKeyGYIDIFYIACJHFW-UHFFFAOYSA-N
XLogP9.58
TPSA133.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.15
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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

4-methyl-1-oxo-N-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951573
5-[2-[4-[2-(1~{h}-Indol-3-Yl)ethyl]piperazin-1-Yl]phenyl]-~{n}-(3-Pyrrolidin-1-Ylpropyl)pyridine-3-Carboxamide
CID 122705799
[2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)-ethyl]-1H-indol-5-yl]morpholin-4-ylmethanone
CID 9936150
2-(3,5-dimethylphenyl)-N,N-di(propan-2-yl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293148
2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indole-5-carboxylic acid diethylamide
CID 44293591
3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexenylamino]heptylamino}-1-cyclohexenyl)-1H-5-indolecarboxamide
CID 9851789
{2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-(2,5-dimethyl-pyrrolidin-1-yl)-methanone
CID 44214098
2-(3,5-dimethylphenyl)-N,N-bis(2-methylpropyl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44292918
2-(3,5-dimethylphenyl)-N,N-bis(2-methylpropyl)-3-[2-(4-pyridin-3-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44292919
N,N-dibutyl-2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44292940
{2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-pyrrolidin-1-yl-methanone
CID 44293213
N-cyclohexyl-2-(3,5-dimethylphenyl)-N-ethyl-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 158402956) is tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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(n3Cc3ccccn3)CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 GYIDIFYIACJHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3.C23H31N3O3/c1-20-10-14-31(15-11-20)27(34)21-8-9-25-23(17-21)24-19-32(28(35)36-29(2,3)4)16-12-26(24)33(25)18-22-7-5-6-13-30-22;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/h5-9,13,17,20H,10-12,14-16,18-19H2,1-4H3;5-6,13,15,24H,7-12,14H2,1-4H3.
What are the key properties of tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 886.15 g/mol, XLogP of 9.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-(pyridin-2-ylmethyl)-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 158402956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).