acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid

C69H68N8O21 — CID 158160812

IUPACacetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
SMILESCC#N.CC(=O)c1cc(C)[nH]c(=O)c1C.CC(=O)c1cc(C)n(Cc2c(O)c3ccccc3oc2=O)c(=O)c1C.Cc1cc(C(=O)NCCNCCNC(=O)c2cc(C)n(Cc3c(O)c4ccccc4oc3=O)c(=O)c2O)c(O)c(=O)n1CC(=O)O.O=c1cc(O)c2ccccc2o1
InChIInChI=1S/C30H31N5O11.C19H17NO5.C9H11NO2.C9H6O3.C2H3N/c1-15-11-18(24(39)28(43)34(15)13-20-23(38)17-5-3-4-6-21(17)46-30(20)45)26(41)32-9-7-31-8-10-33-27(42)19-12-16(2)35(14-22(36)37)29(44)25(19)40;1-10-8-14(12(3)21)11(2)18(23)20(10)9-15-17(22)13-6-4-5-7-16(13)25-19(15)24;1-5-4-8(7(3)11)6(2)9(12)10-5;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-2-3/h3-6,11-12,31,38-40H,7-10,13-14H2,1-2H3,(H,32,41)(H,33,42)(H,36,37);4-8,22H,9H2,1-3H3;4H,1-3H3,(H,10,12);1-5,10H;1H3
InChIKeyFWGCJHMJGUUBCN-UHFFFAOYSA-N
MW1345.34 g/mol
LogP5.48
Rot. Bonds16

About acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid

acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid (PubChem CID 158160812) has the molecular formula C69H68N8O21 and a molecular weight of 1345.34 g/mol. Its IUPAC name is acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Nameacetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
PubChem CID158160812
Molecular FormulaC69H68N8O21
Molecular Weight1345.34 g/mol
Exact Mass1344.45
IUPAC Nameacetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
SMILESCC#N.CC(=O)c1cc(C)[nH]c(=O)c1C.CC(=O)c1cc(C)n(Cc2c(O)c3ccccc3oc2=O)c(=O)c1C.Cc1cc(C(=O)NCCNCCNC(=O)c2cc(C)n(Cc3c(O)c4ccccc4oc3=O)c(=O)c2O)c(O)c(=O)n1CC(=O)O.O=c1cc(O)c2ccccc2o1
InChIInChI=1S/C30H31N5O11.C19H17NO5.C9H11NO2.C9H6O3.C2H3N/c1-15-11-18(24(39)28(43)34(15)13-20-23(38)17-5-3-4-6-21(17)46-30(20)45)26(41)32-9-7-31-8-10-33-27(42)19-12-16(2)35(14-22(36)37)29(44)25(19)40;1-10-8-14(12(3)21)11(2)18(23)20(10)9-15-17(22)13-6-4-5-7-16(13)25-19(15)24;1-5-4-8(7(3)11)6(2)9(12)10-5;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-2-3/h3-6,11-12,31,38-40H,7-10,13-14H2,1-2H3,(H,32,41)(H,33,42)(H,36,37);4-8,22H,9H2,1-3H3;4H,1-3H3,(H,10,12);1-5,10H;1H3
InChIKeyFWGCJHMJGUUBCN-UHFFFAOYSA-N
XLogP5.48
TPSA456.10 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.34
LogP ≤ 55.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid (CID 158160812) is acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid is CC#N.CC(=O)c1cc(C)[nH]c(=O)c1C.CC(=O)c1cc(C)n(Cc2c(O)c3ccccc3oc2=O)c(=O)c1C.Cc1cc(C(=O)NCCNCCNC(=O)c2cc(C)n(Cc3c(O)c4ccccc4oc3=O)c(=O)c2O)c(O)c(=O)n1CC(=O)O.O=c1cc(O)c2ccccc2o1.
What is the InChIKey of acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is FWGCJHMJGUUBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O11.C19H17NO5.C9H11NO2.C9H6O3.C2H3N/c1-15-11-18(24(39)28(43)34(15)13-20-23(38)17-5-3-4-6-21(17)46-30(20)45)26(41)32-9-7-31-8-10-33-27(42)19-12-16(2)35(14-22(36)37)29(44)25(19)40;1-10-8-14(12(3)21)11(2)18(23)20(10)9-15-17(22)13-6-4-5-7-16(13)25-19(15)24;1-5-4-8(7(3)11)6(2)9(12)10-5;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-2-3/h3-6,11-12,31,38-40H,7-10,13-14H2,1-2H3,(H,32,41)(H,33,42)(H,36,37);4-8,22H,9H2,1-3H3;4H,1-3H3,(H,10,12);1-5,10H;1H3.
What are the key properties of acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid?
acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 1345.34 g/mol, XLogP of 5.48, 16 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-acetyl-3,6-dimethyl-1H-pyridin-2-one;4-acetyl-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-3,6-dimethylpyridin-2-one;4-hydroxychromen-2-one;2-[3-hydroxy-4-[2-[2-[[3-hydroxy-1-[(4-hydroxy-2-oxochromen-3-yl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethylcarbamoyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 158160812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).