tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate

C31H39N5O3S — CID 134375416

IUPACtert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate
SMILESC/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(SN(C)C)cc1C3=O
InChIInChI=1S/C31H39N5O3S/c1-30(2,3)39-29(38)36-13-11-35(12-14-36)24-17-22-21(16-25(24)40-34(7)8)27(37)26-20-10-9-19(18-32-6)15-23(20)33-28(26)31(22,4)5/h9-10,15-18,33H,11-14H2,1-8H3/b32-18+
InChIKeyYDNLLXJTSULFLB-KCSSXMTESA-N
MW561.75 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate

tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate (PubChem CID 134375416) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate
PubChem CID134375416
Molecular FormulaC31H39N5O3S
Molecular Weight561.75 g/mol
Exact Mass561.28
IUPAC Nametert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate
SMILESC/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(SN(C)C)cc1C3=O
InChIInChI=1S/C31H39N5O3S/c1-30(2,3)39-29(38)36-13-11-35(12-14-36)24-17-22-21(16-25(24)40-34(7)8)27(37)26-20-10-9-19(18-32-6)15-23(20)33-28(26)31(22,4)5/h9-10,15-18,33H,11-14H2,1-8H3/b32-18+
InChIKeyYDNLLXJTSULFLB-KCSSXMTESA-N
XLogP5.71
TPSA81.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one
CID 139565120
9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
CID 167193340
8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
CID 134375553
tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate
CID 167192862
9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
CID 167193795
6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
CID 135211035
tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 66835182
8-(2-methoxyethoxy)-6,6-dimethyl-3-(methyliminomethyl)-9-propan-2-yloxy-5H-benzo[b]carbazol-11-one
CID 167192958
tert-butyl 7-(13-cyano-2,2-dimethyl-9-oxo-12-thia-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,11(15),13-hexaen-5-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 141467840
3-bromo-9-ethyl-6,6-dimethyl-8-(4-oxopiperidin-1-yl)-5H-benzo[b]carbazol-11-one
CID 171474706
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione
CID 155783467
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate (CID 134375416) is tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate is C/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(SN(C)C)cc1C3=O.
What is the InChIKey of tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate?
The InChIKey is YDNLLXJTSULFLB-KCSSXMTESA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-30(2,3)39-29(38)36-13-11-35(12-14-36)24-17-22-21(16-25(24)40-34(7)8)27(37)26-20-10-9-19(18-32-6)15-23(20)33-28(26)31(22,4)5/h9-10,15-18,33H,11-14H2,1-8H3/b32-18+.
What are the key properties of tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate has a molecular weight of 561.75 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134375416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).