1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid

C47H71N15O13 — CID 163999988

IUPAC1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid
SMILESCN(C)CCN.Cc1cc2nc(-c3nnnn3C)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)COCC(=O)CCCN(C)C)c2cc1C.Cc1cc2nc(-c3nnnn3C)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)COCC(=O)O)c2cc1C
InChIInChI=1S/C24H35N7O6.C19H24N6O7.C4H12N2/c1-14-9-17-18(10-15(14)2)31(24(36)21(25-17)23-26-27-28-30(23)5)11-19(33)22(35)20(34)13-37-12-16(32)7-6-8-29(3)4;1-9-4-11-12(5-10(9)2)25(19(31)16(20-11)18-21-22-23-24(18)3)6-13(26)17(30)14(27)7-32-8-15(28)29;1-6(2)4-3-5/h9-10,19-20,22,33-35H,6-8,11-13H2,1-5H3;4-5,13-14,17,26-27,30H,6-8H2,1-3H3,(H,28,29);3-5H2,1-2H3/t19-,20+,22-;13-,14+,17-;/m00./s1
InChIKeyUICUGUYZXCXUIZ-FMMNNSEQSA-N
MW1054.18 g/mol
LogP-2.89
Rot. Bonds24

About 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid

1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid (PubChem CID 163999988) has the molecular formula C47H71N15O13 and a molecular weight of 1054.18 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid.

Molecular Properties

Compound Name1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid
PubChem CID163999988
Molecular FormulaC47H71N15O13
Molecular Weight1054.18 g/mol
Exact Mass1053.54
IUPAC Name1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid
SMILESCN(C)CCN.Cc1cc2nc(-c3nnnn3C)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)COCC(=O)CCCN(C)C)c2cc1C.Cc1cc2nc(-c3nnnn3C)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)COCC(=O)O)c2cc1C
InChIInChI=1S/C24H35N7O6.C19H24N6O7.C4H12N2/c1-14-9-17-18(10-15(14)2)31(24(36)21(25-17)23-26-27-28-30(23)5)11-19(33)22(35)20(34)13-37-12-16(32)7-6-8-29(3)4;1-9-4-11-12(5-10(9)2)25(19(31)16(20-11)18-21-22-23-24(18)3)6-13(26)17(30)14(27)7-32-8-15(28)29;1-6(2)4-3-5/h9-10,19-20,22,33-35H,6-8,11-13H2,1-5H3;4-5,13-14,17,26-27,30H,6-8H2,1-3H3,(H,28,29);3-5H2,1-2H3/t19-,20+,22-;13-,14+,17-;/m00./s1
InChIKeyUICUGUYZXCXUIZ-FMMNNSEQSA-N
XLogP-2.89
TPSA383.69 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.18
LogP ≤ 5-2.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid?
The IUPAC name of 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid (CID 163999988) is 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid.
What is the SMILES notation for 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid?
The canonical SMILES for 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid is CN(C)CCN.Cc1cc2nc(-c3nnnn3C)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)COCC(=O)CCCN(C)C)c2cc1C.Cc1cc2nc(-c3nnnn3C)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)COCC(=O)O)c2cc1C.
What is the InChIKey of 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid?
The InChIKey is UICUGUYZXCXUIZ-FMMNNSEQSA-N. The full InChI is InChI=1S/C24H35N7O6.C19H24N6O7.C4H12N2/c1-14-9-17-18(10-15(14)2)31(24(36)21(25-17)23-26-27-28-30(23)5)11-19(33)22(35)20(34)13-37-12-16(32)7-6-8-29(3)4;1-9-4-11-12(5-10(9)2)25(19(31)16(20-11)18-21-22-23-24(18)3)6-13(26)17(30)14(27)7-32-8-15(28)29;1-6(2)4-3-5/h9-10,19-20,22,33-35H,6-8,11-13H2,1-5H3;4-5,13-14,17,26-27,30H,6-8H2,1-3H3,(H,28,29);3-5H2,1-2H3/t19-,20+,22-;13-,14+,17-;/m00./s1.
What are the key properties of 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid?
1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid has a molecular weight of 1054.18 g/mol, XLogP of -2.89, 24 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid is sourced from PubChem (CID 163999988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).