N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide

C23H24N6O7 — CID 163091221

IUPACN-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)c3nc(N)n[nH]3)C(=O)C12C
InChIInChI=1S/C23H24N6O7/c1-8-16(32)14(10(3)30)18-15(17(8)33)23(4)12(36-18)7-11(31)13(19(23)34)9(2)25-5-6-26-21(35)20-27-22(24)29-28-20/h7,25,32-33H,5-6H2,1-4H3,(H,26,35)(H3,24,27,28,29)
InChIKeyMAPPLUJYMIEPLE-UHFFFAOYSA-N
MW496.48 g/mol
LogP0.29
Rot. Bonds6

About N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide

N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide (PubChem CID 163091221) has the molecular formula C23H24N6O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide
PubChem CID163091221
Molecular FormulaC23H24N6O7
Molecular Weight496.48 g/mol
Exact Mass496.17
IUPAC NameN-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)c3nc(N)n[nH]3)C(=O)C12C
InChIInChI=1S/C23H24N6O7/c1-8-16(32)14(10(3)30)18-15(17(8)33)23(4)12(36-18)7-11(31)13(19(23)34)9(2)25-5-6-26-21(35)20-27-22(24)29-28-20/h7,25,32-33H,5-6H2,1-4H3,(H,26,35)(H3,24,27,28,29)
InChIKeyMAPPLUJYMIEPLE-UHFFFAOYSA-N
XLogP0.29
TPSA209.62 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.48
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide (CID 163091221) is N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)c3nc(N)n[nH]3)C(=O)C12C.
What is the InChIKey of N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MAPPLUJYMIEPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O7/c1-8-16(32)14(10(3)30)18-15(17(8)33)23(4)12(36-18)7-11(31)13(19(23)34)9(2)25-5-6-26-21(35)20-27-22(24)29-28-20/h7,25,32-33H,5-6H2,1-4H3,(H,26,35)(H3,24,27,28,29).
What are the key properties of N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide?
N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 496.48 g/mol, XLogP of 0.29, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 163091221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).