methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate

C28H28Cl2N4O5 — CID 71248631

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1C=CC(n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)=CC1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H28Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-8,10-13,15-16,22H,9,14H2,1-4H3,(H,31,35)/t16?,22-/m0/s1
InChIKeyDJZKMJCYDSKFLX-XLDIYJRPSA-N
MW571.46 g/mol
LogP3.85
Rot. Bonds7

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate (PubChem CID 71248631) has the molecular formula C28H28Cl2N4O5 and a molecular weight of 571.46 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate
PubChem CID71248631
Molecular FormulaC28H28Cl2N4O5
Molecular Weight571.46 g/mol
Exact Mass570.14
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1C=CC(n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)=CC1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H28Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-8,10-13,15-16,22H,9,14H2,1-4H3,(H,31,35)/t16?,22-/m0/s1
InChIKeyDJZKMJCYDSKFLX-XLDIYJRPSA-N
XLogP3.85
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate (CID 71248631) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate is COC(=O)[C@H](CC1C=CC(n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)=CC1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate?
The InChIKey is DJZKMJCYDSKFLX-XLDIYJRPSA-N. The full InChI is InChI=1S/C28H28Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-8,10-13,15-16,22H,9,14H2,1-4H3,(H,31,35)/t16?,22-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate has a molecular weight of 571.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate is sourced from PubChem (CID 71248631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).