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

C29H35ClN4O4 — CID 58125453

IUPAC(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-(4-methylpiperazin-1-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(N3CCN(C)CC3)ccc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H35ClN4O4/c1-17-23(27(28(35)36)38-29(2,3)4)24(20-8-9-22-26(25(20)30)31-10-15-37-22)19-7-6-18(16-21(19)32-17)34-13-11-33(5)12-14-34/h6-9,16,27,31H,10-15H2,1-5H3,(H,35,36)/t27-/m0/s1
InChIKeyWGRUPZSZUAWBDX-MHZLTWQESA-N
MW539.08 g/mol
LogP5.36
Rot. Bonds5

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

(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-(4-methylpiperazin-1-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 58125453) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID58125453
Molecular FormulaC29H35ClN4O4
Molecular Weight539.08 g/mol
Exact Mass538.23
IUPAC Name(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-(4-methylpiperazin-1-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(N3CCN(C)CC3)ccc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H35ClN4O4/c1-17-23(27(28(35)36)38-29(2,3)4)24(20-8-9-22-26(25(20)30)31-10-15-37-22)19-7-6-18(16-21(19)32-17)34-13-11-33(5)12-14-34/h6-9,16,27,31H,10-15H2,1-5H3,(H,35,36)/t27-/m0/s1
InChIKeyWGRUPZSZUAWBDX-MHZLTWQESA-N
XLogP5.36
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-(4-methylpiperazin-1-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 58125453) is (2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-(4-methylpiperazin-1-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(N3CCN(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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WGRUPZSZUAWBDX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-17-23(27(28(35)36)38-29(2,3)4)24(20-8-9-22-26(25(20)30)31-10-15-37-22)19-7-6-18(16-21(19)32-17)34-13-11-33(5)12-14-34/h6-9,16,27,31H,10-15H2,1-5H3,(H,35,36)/t27-/m0/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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methyl-7-(4-methylpiperazin-1-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 539.08 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 58125453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).