(11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione

C24H29N5O4S — CID 15697725

IUPAC(11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione
SMILESCO/N=C1\CCn2c(=O)n(CCN3CCN(c4ccccc4OC)CC3)c(=O)c3c(C)sc1c32
InChIInChI=1S/C24H29N5O4S/c1-16-20-21-22(34-16)17(25-33-3)8-9-28(21)24(31)29(23(20)30)15-12-26-10-13-27(14-11-26)18-6-4-5-7-19(18)32-2/h4-7H,8-15H2,1-3H3/b25-17+
InChIKeyRAMKKOYOVJCTOZ-KOEQRZSOSA-N
MW483.59 g/mol
LogP2.12
Rot. Bonds6

About (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione

(11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione (PubChem CID 15697725) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione.

Molecular Properties

Compound Name(11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione
PubChem CID15697725
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name(11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione
SMILESCO/N=C1\CCn2c(=O)n(CCN3CCN(c4ccccc4OC)CC3)c(=O)c3c(C)sc1c32
InChIInChI=1S/C24H29N5O4S/c1-16-20-21-22(34-16)17(25-33-3)8-9-28(21)24(31)29(23(20)30)15-12-26-10-13-27(14-11-26)18-6-4-5-7-19(18)32-2/h4-7H,8-15H2,1-3H3/b25-17+
InChIKeyRAMKKOYOVJCTOZ-KOEQRZSOSA-N
XLogP2.12
TPSA81.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione?
The IUPAC name of (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione (CID 15697725) is (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione.
What is the SMILES notation for (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione?
The canonical SMILES for (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione is CO/N=C1\CCn2c(=O)n(CCN3CCN(c4ccccc4OC)CC3)c(=O)c3c(C)sc1c32.
What is the InChIKey of (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione?
The InChIKey is RAMKKOYOVJCTOZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-16-20-21-22(34-16)17(25-33-3)8-9-28(21)24(31)29(23(20)30)15-12-26-10-13-27(14-11-26)18-6-4-5-7-19(18)32-2/h4-7H,8-15H2,1-3H3/b25-17+.
What are the key properties of (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione?
(11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione has a molecular weight of 483.59 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione is sourced from PubChem (CID 15697725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).