9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide

C26H29N5O3 — CID 10718751

IUPAC9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide
SMILESCOc1cccc2c(Nc3cc(N)cc(CO)c3)c3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C26H29N5O3/c1-31(2)11-10-28-26(33)21-8-4-6-19-23(29-18-13-16(15-32)12-17(27)14-18)20-7-5-9-22(34-3)25(20)30-24(19)21/h4-9,12-14,32H,10-11,15,27H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyHRNSJWPFXAQDHW-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.51
Rot. Bonds8

About 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide

9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide (PubChem CID 10718751) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide.

Molecular Properties

Compound Name9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide
PubChem CID10718751
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide
SMILESCOc1cccc2c(Nc3cc(N)cc(CO)c3)c3cccc(C(=O)NCCN(C)C)c3nc12
InChIInChI=1S/C26H29N5O3/c1-31(2)11-10-28-26(33)21-8-4-6-19-23(29-18-13-16(15-32)12-17(27)14-18)20-7-5-9-22(34-3)25(20)30-24(19)21/h4-9,12-14,32H,10-11,15,27H2,1-3H3,(H,28,33)(H,29,30)
InChIKeyHRNSJWPFXAQDHW-UHFFFAOYSA-N
XLogP3.51
TPSA112.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide?
The IUPAC name of 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide (CID 10718751) is 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide.
What is the SMILES notation for 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide?
The canonical SMILES for 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide is COc1cccc2c(Nc3cc(N)cc(CO)c3)c3cccc(C(=O)NCCN(C)C)c3nc12.
What is the InChIKey of 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide?
The InChIKey is HRNSJWPFXAQDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-31(2)11-10-28-26(33)21-8-4-6-19-23(29-18-13-16(15-32)12-17(27)14-18)20-7-5-9-22(34-3)25(20)30-24(19)21/h4-9,12-14,32H,10-11,15,27H2,1-3H3,(H,28,33)(H,29,30).
What are the key properties of 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide?
9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-amino-5-(hydroxymethyl)anilino]-N-[2-(dimethylamino)ethyl]-5-methoxyacridine-4-carboxamide is sourced from PubChem (CID 10718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).