[4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate

C30H25Cl2N5O6 — CID 118020996

About [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate

[4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate (PubChem CID 118020996) has the molecular formula C30H25Cl2N5O6 and a molecular weight of 622.47 g/mol. Its IUPAC name is [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate
• PubChem CID: 118020996
• Molecular Formula: C30H25Cl2N5O6
• Molecular Weight: 622.47 g/mol
• Exact Mass: 621.12
• IUPAC Name: [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate
• SMILES: Cn1cc(NC(=O)c2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1OC(=O)O
• InChI: InChI=1S/C30H25Cl2N5O6/c1-35-16-17(12-27(35)43-30(40)41)34-28(38)19-13-22(32)26(14-21(19)31)42-25-8-9-33-15-20(25)29(39)37-11-10-36(18-6-7-18)23-4-2-3-5-24(23)37/h2-5,8-9,12-16,18H,6-7,10-11H2,1H3,(H,34,38)(H,40,41)
• InChIKey: BVKSGJJTSJDUOS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.47
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate?

The IUPAC name of [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate (CID 118020996) is [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate.

What is the SMILES notation for [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate?

The canonical SMILES for [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate is Cn1cc(NC(=O)c2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1OC(=O)O.

What is the InChIKey of [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate?

The InChIKey is BVKSGJJTSJDUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O6/c1-35-16-17(12-27(35)43-30(40)41)34-28(38)19-13-22(32)26(14-21(19)31)42-25-8-9-33-15-20(25)29(39)37-11-10-36(18-6-7-18)23-4-2-3-5-24(23)37/h2-5,8-9,12-16,18H,6-7,10-11H2,1H3,(H,34,38)(H,40,41).

What are the key properties of [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate?

[4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate has a molecular weight of 622.47 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]benzoyl]amino]-1-methylpyrrol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118020996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).