5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide

C29H29ClN4O5 — CID 122182189

About 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide

5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 122182189) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 122182189
• Molecular Formula: C29H29ClN4O5
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.18
• IUPAC Name: 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
• InChI: InChI=1S/C29H29ClN4O5/c1-18(35)34-29(2,3)10-9-21-11-22(28(36)33-16-19-5-7-24(37-4)23(30)12-19)27(32-15-21)31-14-20-6-8-25-26(13-20)39-17-38-25/h5-8,11-13,15H,14,16-17H2,1-4H3,(H,31,32)(H,33,36)(H,34,35)
• InChIKey: BGPPRIKWURCTLF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 122182189) is 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl.

What is the InChIKey of 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide?

The InChIKey is BGPPRIKWURCTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-18(35)34-29(2,3)10-9-21-11-22(28(36)33-16-19-5-7-24(37-4)23(30)12-19)27(32-15-21)31-14-20-6-8-25-26(13-20)39-17-38-25/h5-8,11-13,15H,14,16-17H2,1-4H3,(H,31,32)(H,33,36)(H,34,35).

What are the key properties of 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide?

5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 549.03 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 122182189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).