tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate

C31H41N3O3S — CID 70888698

IUPACtert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCSc1ccc(CN2c3ccc(C(=O)N4CCC(C)CC4)cc3C3CN(C(=O)OC(C)(C)C)CCC32)cc1
InChIInChI=1S/C31H41N3O3S/c1-21-12-15-32(16-13-21)29(35)23-8-11-27-25(18-23)26-20-33(30(36)37-31(2,3)4)17-14-28(26)34(27)19-22-6-9-24(38-5)10-7-22/h6-11,18,21,26,28H,12-17,19-20H2,1-5H3
InChIKeyPGOKSKKXNOGHGD-UHFFFAOYSA-N
MW535.75 g/mol
LogP6.39
Rot. Bonds4

About tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 70888698) has the molecular formula C31H41N3O3S and a molecular weight of 535.75 g/mol. Its IUPAC name is tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID70888698
Molecular FormulaC31H41N3O3S
Molecular Weight535.75 g/mol
Exact Mass535.29
IUPAC Nametert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCSc1ccc(CN2c3ccc(C(=O)N4CCC(C)CC4)cc3C3CN(C(=O)OC(C)(C)C)CCC32)cc1
InChIInChI=1S/C31H41N3O3S/c1-21-12-15-32(16-13-21)29(35)23-8-11-27-25(18-23)26-20-33(30(36)37-31(2,3)4)17-14-28(26)34(27)19-22-6-9-24(38-5)10-7-22/h6-11,18,21,26,28H,12-17,19-20H2,1-5H3
InChIKeyPGOKSKKXNOGHGD-UHFFFAOYSA-N
XLogP6.39
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
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(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 79205656
tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59315979
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 165147215
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830
tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238599
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
CID 143927612
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
tert-butyl (10R,15S)-7-bromo-4,4-dioxo-4λ6-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302666
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 70888698) is tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate is CSc1ccc(CN2c3ccc(C(=O)N4CCC(C)CC4)cc3C3CN(C(=O)OC(C)(C)C)CCC32)cc1.
What is the InChIKey of tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is PGOKSKKXNOGHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3S/c1-21-12-15-32(16-13-21)29(35)23-8-11-27-25(18-23)26-20-33(30(36)37-31(2,3)4)17-14-28(26)34(27)19-22-6-9-24(38-5)10-7-22/h6-11,18,21,26,28H,12-17,19-20H2,1-5H3.
What are the key properties of tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 535.75 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 70888698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).