6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine

C24H33N5O2S — CID 123762502

IUPAC6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine
SMILES[H]/N=C1\CC(CC)C=NC2=C1N=C(Sc1cc3c(cc1N(C)C)OCO3)CC(CCN)C2C
InChIInChI=1S/C24H33N5O2S/c1-5-15-8-17(26)24-23(27-12-15)14(2)16(6-7-25)9-22(28-24)32-21-11-20-19(30-13-31-20)10-18(21)29(3)4/h10-12,14-16,26H,5-9,13,25H2,1-4H3/b26-17+
InChIKeyZPQCKQNZLRIGHZ-YZSQISJMSA-N
MW455.63 g/mol
LogP4.71
Rot. Bonds5

About 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine

6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 123762502) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine
PubChem CID123762502
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine
SMILES[H]/N=C1\CC(CC)C=NC2=C1N=C(Sc1cc3c(cc1N(C)C)OCO3)CC(CCN)C2C
InChIInChI=1S/C24H33N5O2S/c1-5-15-8-17(26)24-23(27-12-15)14(2)16(6-7-25)9-22(28-24)32-21-11-20-19(30-13-31-20)10-18(21)29(3)4/h10-12,14-16,26H,5-9,13,25H2,1-4H3/b26-17+
InChIKeyZPQCKQNZLRIGHZ-YZSQISJMSA-N
XLogP4.71
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine (CID 123762502) is 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine is [H]/N=C1\CC(CC)C=NC2=C1N=C(Sc1cc3c(cc1N(C)C)OCO3)CC(CCN)C2C.
What is the InChIKey of 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is ZPQCKQNZLRIGHZ-YZSQISJMSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-5-15-8-17(26)24-23(27-12-15)14(2)16(6-7-25)9-22(28-24)32-21-11-20-19(30-13-31-20)10-18(21)29(3)4/h10-12,14-16,26H,5-9,13,25H2,1-4H3/b26-17+.
What are the key properties of 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine?
6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 455.63 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-aminoethyl)-10-ethyl-12-imino-6-methyl-2,8-diazabicyclo[5.5.0]dodeca-1(7),2,8-trien-3-yl]sulfanyl]-N,N-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 123762502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).