(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

C30H37ClN4O4 — CID 58125397

IUPAC(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
SMILESCc1nc2cc(CN3CCN(C)CC3)ccc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H37ClN4O4/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/h6-9,16,28,32H,10-15,17H2,1-5H3,(H,36,37)/t28-/m0/s1
InChIKeyFGEAQRCHPQZQPA-NDEPHWFRSA-N
MW553.10 g/mol
LogP5.36
Rot. Bonds6

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

(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 (PubChem CID 58125397) has the molecular formula C30H37ClN4O4 and a molecular weight of 553.10 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.

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
PubChem CID58125397
Molecular FormulaC30H37ClN4O4
Molecular Weight553.10 g/mol
Exact Mass552.25
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
SMILESCc1nc2cc(CN3CCN(C)CC3)ccc2c(-c2ccc3c(c2Cl)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H37ClN4O4/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/h6-9,16,28,32H,10-15,17H2,1-5H3,(H,36,37)/t28-/m0/s1
InChIKeyFGEAQRCHPQZQPA-NDEPHWFRSA-N
XLogP5.36
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.10
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)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 58125397) 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.
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?
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 is 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?
The InChIKey is FGEAQRCHPQZQPA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37ClN4O4/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/h6-9,16,28,32H,10-15,17H2,1-5H3,(H,36,37)/t28-/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)methyl]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)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 553.10 g/mol, XLogP of 5.36, 6 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)methyl]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 58125397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).