5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride

C27H30Cl2N4O4 — CID 118723655

IUPAC5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2cc(Cl)cc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H29ClN4O4.ClH/c1-31-12-3-13-32(15-14-31)21-8-4-18(5-9-21)26(34)30-25-23(16-19(28)17-24(25)33)27(35)29-20-6-10-22(36-2)11-7-20;/h4-11,16-17,33H,3,12-15H2,1-2H3,(H,29,35)(H,30,34);1H
InChIKeyXBMHGQLKSOQSNK-UHFFFAOYSA-N
MW545.47 g/mol
LogP5.12
Rot. Bonds6

About 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride

5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride (PubChem CID 118723655) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
PubChem CID118723655
Molecular FormulaC27H30Cl2N4O4
Molecular Weight545.47 g/mol
Exact Mass544.16
IUPAC Name5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2cc(Cl)cc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H29ClN4O4.ClH/c1-31-12-3-13-32(15-14-31)21-8-4-18(5-9-21)26(34)30-25-23(16-19(28)17-24(25)33)27(35)29-20-6-10-22(36-2)11-7-20;/h4-11,16-17,33H,3,12-15H2,1-2H3,(H,29,35)(H,30,34);1H
InChIKeyXBMHGQLKSOQSNK-UHFFFAOYSA-N
XLogP5.12
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The IUPAC name of 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride (CID 118723655) is 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride.
What is the SMILES notation for 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The canonical SMILES for 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride is COc1ccc(NC(=O)c2cc(Cl)cc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.Cl.
What is the InChIKey of 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The InChIKey is XBMHGQLKSOQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4.ClH/c1-31-12-3-13-32(15-14-31)21-8-4-18(5-9-21)26(34)30-25-23(16-19(28)17-24(25)33)27(35)29-20-6-10-22(36-2)11-7-20;/h4-11,16-17,33H,3,12-15H2,1-2H3,(H,29,35)(H,30,34);1H.
What are the key properties of 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride has a molecular weight of 545.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 118723655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).