2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate

C37H43ClF2N6O7 — CID 44553836

About 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate

2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 44553836) has the molecular formula C37H43ClF2N6O7 and a molecular weight of 757.23 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 44553836
• Molecular Formula: C37H43ClF2N6O7
• Molecular Weight: 757.23 g/mol
• Exact Mass: 756.28
• IUPAC Name: 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
• SMILES: Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)OCCOCCO)cn(C6CC6)c5c4F)C[C@H]3C)c(=O)[nH]2)cc1Cl
• InChI: InChI=1S/C37H43ClF2N6O7/c1-22-5-6-24(17-28(22)38)41-30-19-31(48)45(37(51)42-30)10-4-3-9-43-11-12-44(20-23(43)2)34-29(39)18-26-33(32(34)40)46(25-7-8-25)21-27(35(26)49)36(50)53-16-15-52-14-13-47/h5-6,17-19,21,23,25,41,47H,3-4,7-16,20H2,1-2H3,(H,42,51)/t23-/m1/s1
• InChIKey: BWOXZJTYOOOANT-HSZRJFAPSA-N
• XLogP: 4.33
• TPSA: 151.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.23
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate (CID 44553836) is 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate is Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)OCCOCCO)cn(C6CC6)c5c4F)C[C@H]3C)c(=O)[nH]2)cc1Cl.

What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is BWOXZJTYOOOANT-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H43ClF2N6O7/c1-22-5-6-24(17-28(22)38)41-30-19-31(48)45(37(51)42-30)10-4-3-9-43-11-12-44(20-23(43)2)34-29(39)18-26-33(32(34)40)46(25-7-8-25)21-27(35(26)49)36(50)53-16-15-52-14-13-47/h5-6,17-19,21,23,25,41,47H,3-4,7-16,20H2,1-2H3,(H,42,51)/t23-/m1/s1.

What are the key properties of 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate?

2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 757.23 g/mol, XLogP of 4.33, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethyl 7-[(3R)-4-[4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 44553836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).