9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one

C32H40N4O — CID 167193795

IUPAC9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCN(C3(CC)CCC3)CC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O
InChIInChI=1S/C32H40N4O/c1-6-22-18-24-25(19-27(22)35-13-15-36(16-14-35)32(7-2)11-8-12-32)31(3,4)30-28(29(24)37)23-10-9-21(20-33-5)17-26(23)34-30/h9-10,17-20,34H,6-8,11-16H2,1-5H3/b33-20+
InChIKeySXZBXZGETXSLEK-FMFFXOCNSA-N
MW496.70 g/mol
LogP6.10
Rot. Bonds5

About 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one

9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one (PubChem CID 167193795) has the molecular formula C32H40N4O and a molecular weight of 496.70 g/mol. Its IUPAC name is 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
PubChem CID167193795
Molecular FormulaC32H40N4O
Molecular Weight496.70 g/mol
Exact Mass496.32
IUPAC Name9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCN(C3(CC)CCC3)CC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O
InChIInChI=1S/C32H40N4O/c1-6-22-18-24-25(19-27(22)35-13-15-36(16-14-35)32(7-2)11-8-12-32)31(3,4)30-28(29(24)37)23-10-9-21(20-33-5)17-26(23)34-30/h9-10,17-20,34H,6-8,11-16H2,1-5H3/b33-20+
InChIKeySXZBXZGETXSLEK-FMFFXOCNSA-N
XLogP6.10
TPSA51.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one (CID 167193795) is 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one is CCc1cc2c(cc1N1CCN(C3(CC)CCC3)CC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?
The InChIKey is SXZBXZGETXSLEK-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H40N4O/c1-6-22-18-24-25(19-27(22)35-13-15-36(16-14-35)32(7-2)11-8-12-32)31(3,4)30-28(29(24)37)23-10-9-21(20-33-5)17-26(23)34-30/h9-10,17-20,34H,6-8,11-16H2,1-5H3/b33-20+.
What are the key properties of 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?
9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one has a molecular weight of 496.70 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 167193795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).