(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine

C62H78Cl3N7O8 — CID 158018125

About (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine

(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine (PubChem CID 158018125) has the molecular formula C62H78Cl3N7O8 and a molecular weight of 1155.71 g/mol. Its IUPAC name is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine.

Molecular Properties

• Compound Name: (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine
• PubChem CID: 158018125
• Molecular Formula: C62H78Cl3N7O8
• Molecular Weight: 1155.71 g/mol
• Exact Mass: 1153.50
• IUPAC Name: (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine
• SMILES: CN1CCCCC1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(CCl)ccc2c1-c1ccc2c(c1Cl)NCCO2.Cc1nc2cc(CN3CCN(C)CC3)ccc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H37ClN4O4.C26H28Cl2N2O4.C6H13N/c1-18-24(28(29(36)37)39-30(2,3)4)25(21-8-9-23-27(26(21)31)32-10-15-38-23)20-7-6-19(16-22(20)33-18)17-35-13-11-34(5)12-14-35;1-14-20(24(25(31)32-5)34-26(2,3)4)21(16-7-6-15(13-27)12-18(16)30-14)17-8-9-19-23(22(17)28)29-10-11-33-19;1-7-5-3-2-4-6-7/h6-9,16,28,32H,10-15,17H2,1-5H3,(H,36,37);6-9,12,24,29H,10-11,13H2,1-5H3;2-6H2,1H3/t28-;24-;/m00./s1
• InChIKey: FFSNRTRTXRUVML-YPUWVLCUSA-N
• XLogP: 12.89
• TPSA: 160.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.71
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine?

The IUPAC name of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine (CID 158018125) is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine.

What is the SMILES notation for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine?

The canonical SMILES for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine is CN1CCCCC1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(CCl)ccc2c1-c1ccc2c(c1Cl)NCCO2.Cc1nc2cc(CN3CCN(C)CC3)ccc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine?

The InChIKey is FFSNRTRTXRUVML-YPUWVLCUSA-N. The full InChI is InChI=1S/C30H37ClN4O4.C26H28Cl2N2O4.C6H13N/c1-18-24(28(29(36)37)39-30(2,3)4)25(21-8-9-23-27(26(21)31)32-10-15-38-23)20-7-6-19(16-22(20)33-18)17-35-13-11-34(5)12-14-35;1-14-20(24(25(31)32-5)34-26(2,3)4)21(16-7-6-15(13-27)12-18(16)30-14)17-8-9-19-23(22(17)28)29-10-11-33-19;1-7-5-3-2-4-6-7/h6-9,16,28,32H,10-15,17H2,1-5H3,(H,36,37);6-9,12,24,29H,10-11,13H2,1-5H3;2-6H2,1H3/t28-;24-;/m00./s1.

What are the key properties of (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine?

(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine has a molecular weight of 1155.71 g/mol, XLogP of 12.89, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-7-(chloromethyl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methylpiperidine is sourced from PubChem (CID 158018125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).