[5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium

C31H34ClN8O5+ — CID 123197601

About [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium

[5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium (PubChem CID 123197601) has the molecular formula C31H34ClN8O5+ and a molecular weight of 634.12 g/mol. Its IUPAC name is [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium
• PubChem CID: 123197601
• Molecular Formula: C31H34ClN8O5+
• Molecular Weight: 634.12 g/mol
• Exact Mass: 633.23
• IUPAC Name: [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium
• SMILES: COc1ccccc1-c1nnn(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)cc3)c([N+](=O)OC)cc2Cl)CC1
• InChI: InChI=1S/C31H33ClN8O5/c1-36(2)21-12-10-20(11-13-21)30(41)33-24-19-25(23(32)18-26(24)40(43)45-5)38-14-16-39(17-15-38)31(42)29-28(34-35-37(29)3)22-8-6-7-9-27(22)44-4/h6-13,18-19H,14-17H2,1-5H3/p+1
• InChIKey: REVZEYYXEDUTGZ-UHFFFAOYSA-O
• XLogP: 4.40
• TPSA: 125.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.12
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium?

The IUPAC name of [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium (CID 123197601) is [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium.

What is the SMILES notation for [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium?

The canonical SMILES for [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium is COc1ccccc1-c1nnn(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)cc3)c([N+](=O)OC)cc2Cl)CC1.

What is the InChIKey of [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium?

The InChIKey is REVZEYYXEDUTGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33ClN8O5/c1-36(2)21-12-10-20(11-13-21)30(41)33-24-19-25(23(32)18-26(24)40(43)45-5)38-14-16-39(17-15-38)31(42)29-28(34-35-37(29)3)22-8-6-7-9-27(22)44-4/h6-13,18-19H,14-17H2,1-5H3/p+1.

What are the key properties of [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium?

[5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium has a molecular weight of 634.12 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[[4-(dimethylamino)benzoyl]amino]-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123197601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).