[4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane

C57H63Cl2N11O9 — CID 159771870

About [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane

[4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane (PubChem CID 159771870) has the molecular formula C57H63Cl2N11O9 and a molecular weight of 1117.10 g/mol. Its IUPAC name is [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane.

Molecular Properties

• Compound Name: [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane
• PubChem CID: 159771870
• Molecular Formula: C57H63Cl2N11O9
• Molecular Weight: 1117.10 g/mol
• Exact Mass: 1115.42
• IUPAC Name: [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane
• SMILES: C.C=CC(=O)N1CCCCC(n2c(NC(=O)c3cccc(C)c3)nc3ccc(OC(=O)N4CCOCC4)c(Cl)c32)C1.C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccn4ccnc4c3)nc3ccc(OC4COC4)c(Cl)c32)C1
• InChI: InChI=1S/C29H32ClN5O5.C27H27ClN6O4.CH4/c1-3-24(36)34-12-5-4-9-21(18-34)35-26-22(31-28(35)32-27(37)20-8-6-7-19(2)17-20)10-11-23(25(26)30)40-29(38)33-13-15-39-16-14-33;1-2-23(35)33-10-4-3-5-18(14-33)34-25-20(6-7-21(24(25)28)38-19-15-37-16-19)30-27(34)31-26(36)17-8-11-32-12-9-29-22(32)13-17;/h3,6-8,10-11,17,21H,1,4-5,9,12-16,18H2,2H3,(H,31,32,37);2,6-9,11-13,18-19H,1,3-5,10,14-16H2,(H,30,31,36);1H4
• InChIKey: NGFHNXQBTOOTKS-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 208.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.10
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane?

The IUPAC name of [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane (CID 159771870) is [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane.

What is the SMILES notation for [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane?

The canonical SMILES for [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane is C.C=CC(=O)N1CCCCC(n2c(NC(=O)c3cccc(C)c3)nc3ccc(OC(=O)N4CCOCC4)c(Cl)c32)C1.C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccn4ccnc4c3)nc3ccc(OC4COC4)c(Cl)c32)C1.

What is the InChIKey of [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane?

The InChIKey is NGFHNXQBTOOTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O5.C27H27ClN6O4.CH4/c1-3-24(36)34-12-5-4-9-21(18-34)35-26-22(31-28(35)32-27(37)20-8-6-7-19(2)17-20)10-11-23(25(26)30)40-29(38)33-13-15-39-16-14-33;1-2-23(35)33-10-4-3-5-18(14-33)34-25-20(6-7-21(24(25)28)38-19-15-37-16-19)30-27(34)31-26(36)17-8-11-32-12-9-29-22(32)13-17;/h3,6-8,10-11,17,21H,1,4-5,9,12-16,18H2,2H3,(H,31,32,37);2,6-9,11-13,18-19H,1,3-5,10,14-16H2,(H,30,31,36);1H4.

What are the key properties of [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane?

[4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane has a molecular weight of 1117.10 g/mol, XLogP of 9.56, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane is sourced from PubChem (CID 159771870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).