4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid

C29H25ClN6O3 — CID 122503725

About 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid

4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid (PubChem CID 122503725) has the molecular formula C29H25ClN6O3 and a molecular weight of 541.01 g/mol. Its IUPAC name is 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid
• PubChem CID: 122503725
• Molecular Formula: C29H25ClN6O3
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid
• SMILES: Cc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C29H25ClN6O3/c1-17-3-10-25-24(13-17)32-26-11-12-29(15-35(25)26,20-6-4-19(5-7-20)28(38)39)33-27(37)22-9-8-21(14-23(22)30)36-16-31-18(2)34-36/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,33,37)(H,38,39)/t29-/m1/s1
• InChIKey: MHZNJCLPGMSIDV-GDLZYMKVSA-N
• XLogP: 4.86
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid?

The IUPAC name of 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid (CID 122503725) is 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid.

What is the SMILES notation for 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid?

The canonical SMILES for 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid is Cc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid?

The InChIKey is MHZNJCLPGMSIDV-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H25ClN6O3/c1-17-3-10-25-24(13-17)32-26-11-12-29(15-35(25)26,20-6-4-19(5-7-20)28(38)39)33-27(37)22-9-8-21(14-23(22)30)36-16-31-18(2)34-36/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,33,37)(H,38,39)/t29-/m1/s1.

What are the key properties of 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid?

4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid has a molecular weight of 541.01 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-7-methyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 122503725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).