2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide

C28H32N4O4 — CID 52940905

IUPAC2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide
SMILESCOc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)C(N)CCCCN)ccc32)cc(OC)c1
InChIInChI=1S/C28H32N4O4/c1-35-20-13-18(14-21(16-20)36-2)17-32-25-9-4-3-7-22(25)27(33)23-15-19(10-11-26(23)32)31-28(34)24(30)8-5-6-12-29/h3-4,7,9-11,13-16,24H,5-6,8,12,17,29-30H2,1-2H3,(H,31,34)
InChIKeySZAFSJJQCBGVLU-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.62
Rot. Bonds10

About 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide

2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide (PubChem CID 52940905) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide.

Molecular Properties

Compound Name2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide
PubChem CID52940905
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide
SMILESCOc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)C(N)CCCCN)ccc32)cc(OC)c1
InChIInChI=1S/C28H32N4O4/c1-35-20-13-18(14-21(16-20)36-2)17-32-25-9-4-3-7-22(25)27(33)23-15-19(10-11-26(23)32)31-28(34)24(30)8-5-6-12-29/h3-4,7,9-11,13-16,24H,5-6,8,12,17,29-30H2,1-2H3,(H,31,34)
InChIKeySZAFSJJQCBGVLU-UHFFFAOYSA-N
XLogP3.62
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride
CID 66575586
10-[(3,5-dimethoxyphenyl)methyl]acridin-9-one
CID 25141164
10-[(3,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylacridin-9-one
CID 56639627
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
10-[(3,5-dimethoxyphenyl)methyl]-2-(4-hydroxypiperidin-1-yl)acridin-9-one
CID 56639630
5,12-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione
CID 102217512
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid
CID 123852911
2-(2-methoxy-9-oxoacridin-10-yl)-N-(3-methoxyphenyl)acetamide
CID 15992736
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
10-benzyl-3-methoxyacridin-9-one
CID 12751573
(2S)-2,6-diamino-N-[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 71771494

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide?
The IUPAC name of 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide (CID 52940905) is 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide.
What is the SMILES notation for 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide?
The canonical SMILES for 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide is COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)C(N)CCCCN)ccc32)cc(OC)c1.
What is the InChIKey of 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide?
The InChIKey is SZAFSJJQCBGVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-35-20-13-18(14-21(16-20)36-2)17-32-25-9-4-3-7-22(25)27(33)23-15-19(10-11-26(23)32)31-28(34)24(30)8-5-6-12-29/h3-4,7,9-11,13-16,24H,5-6,8,12,17,29-30H2,1-2H3,(H,31,34).
What are the key properties of 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide?
2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide has a molecular weight of 488.59 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide is sourced from PubChem (CID 52940905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).