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

C25H26Cl3N5O2 — CID 118723709

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
SMILESCN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.Cl
InChIInChI=1S/C25H25Cl2N5O2.ClH/c1-31-11-2-12-32(14-13-31)20-7-3-17(4-8-20)24(33)29-22-9-5-18(26)15-21(22)25(34)30-23-10-6-19(27)16-28-23;/h3-10,15-16H,2,11-14H2,1H3,(H,29,33)(H,28,30,34);1H
InChIKeyHOMKBBBNHWVZLP-UHFFFAOYSA-N
MW534.88 g/mol
LogP5.46
Rot. Bonds5

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride (PubChem CID 118723709) has the molecular formula C25H26Cl3N5O2 and a molecular weight of 534.88 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
PubChem CID118723709
Molecular FormulaC25H26Cl3N5O2
Molecular Weight534.88 g/mol
Exact Mass533.12
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
SMILESCN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.Cl
InChIInChI=1S/C25H25Cl2N5O2.ClH/c1-31-11-2-12-32(14-13-31)20-7-3-17(4-8-20)24(33)29-22-9-5-18(26)15-21(22)25(34)30-23-10-6-19(27)16-28-23;/h3-10,15-16H,2,11-14H2,1H3,(H,29,33)(H,28,30,34);1H
InChIKeyHOMKBBBNHWVZLP-UHFFFAOYSA-N
XLogP5.46
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.88
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride (CID 118723709) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride is CN1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.Cl.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
The InChIKey is HOMKBBBNHWVZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2.ClH/c1-31-11-2-12-32(14-13-31)20-7-3-17(4-8-20)24(33)29-22-9-5-18(26)15-21(22)25(34)30-23-10-6-19(27)16-28-23;/h3-10,15-16H,2,11-14H2,1H3,(H,29,33)(H,28,30,34);1H.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride has a molecular weight of 534.88 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 118723709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).