N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide

C26H29NO5 — CID 14366315

IUPACN-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(CC(C)C)c(O)c2c1C(=O)c1c(ccc(CC(C)C)c1O)C2=O
InChIInChI=1S/C26H29NO5/c1-12(2)9-15-7-8-17-19(22(15)28)25(31)20-18(27-26(32)14(5)6)11-16(10-13(3)4)23(29)21(20)24(17)30/h7-8,11-13,28-29H,5,9-10H2,1-4,6H3,(H,27,32)
InChIKeyVXCURHJIHGUHFF-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.78
Rot. Bonds6

About N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide

N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide (PubChem CID 14366315) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide
PubChem CID14366315
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC NameN-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(CC(C)C)c(O)c2c1C(=O)c1c(ccc(CC(C)C)c1O)C2=O
InChIInChI=1S/C26H29NO5/c1-12(2)9-15-7-8-17-19(22(15)28)25(31)20-18(27-26(32)14(5)6)11-16(10-13(3)4)23(29)21(20)24(17)30/h7-8,11-13,28-29H,5,9-10H2,1-4,6H3,(H,27,32)
InChIKeyVXCURHJIHGUHFF-UHFFFAOYSA-N
XLogP4.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide (CID 14366315) is N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc(CC(C)C)c(O)c2c1C(=O)c1c(ccc(CC(C)C)c1O)C2=O.
What is the InChIKey of N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide?
The InChIKey is VXCURHJIHGUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-12(2)9-15-7-8-17-19(22(15)28)25(31)20-18(27-26(32)14(5)6)11-16(10-13(3)4)23(29)21(20)24(17)30/h7-8,11-13,28-29H,5,9-10H2,1-4,6H3,(H,27,32).
What are the key properties of N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide?
N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide has a molecular weight of 435.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,8-dihydroxy-3,7-bis(2-methylpropyl)-9,10-dioxoanthracen-1-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 14366315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).