4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate

C30H20N3O11S- — CID 168642701

IUPAC4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(O)c(S(=O)(=O)[O-])c(O)c3c2C(=O)c2ccccc2C3=O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H21N3O11S/c1-43-29(38)19-17(13-8-4-3-5-9-13)16(12-31)28(32)33(22(19)30(39)44-2)21-18-20(25(36)27(26(21)37)45(40,41)42)24(35)15-11-7-6-10-14(15)23(18)34/h3-11,17,36-37H,32H2,1-2H3,(H,40,41,42)/p-1
InChIKeyDUOOKDUKIXRZSQ-UHFFFAOYSA-M
MW630.57 g/mol
LogP1.68
Rot. Bonds5

About 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate

4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 168642701) has the molecular formula C30H20N3O11S- and a molecular weight of 630.57 g/mol. Its IUPAC name is 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Name4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
PubChem CID168642701
Molecular FormulaC30H20N3O11S-
Molecular Weight630.57 g/mol
Exact Mass630.08
IUPAC Name4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(O)c(S(=O)(=O)[O-])c(O)c3c2C(=O)c2ccccc2C3=O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H21N3O11S/c1-43-29(38)19-17(13-8-4-3-5-9-13)16(12-31)28(32)33(22(19)30(39)44-2)21-18-20(25(36)27(26(21)37)45(40,41)42)24(35)15-11-7-6-10-14(15)23(18)34/h3-11,17,36-37H,32H2,1-2H3,(H,40,41,42)/p-1
InChIKeyDUOOKDUKIXRZSQ-UHFFFAOYSA-M
XLogP1.68
TPSA237.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645068
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641145
dimethyl 6-amino-1-(3-chloro-2-methylsulfonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644351
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (CID 168642701) is 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is COC(=O)C1=C(C(=O)OC)N(c2c(O)c(S(=O)(=O)[O-])c(O)c3c2C(=O)c2ccccc2C3=O)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is DUOOKDUKIXRZSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H21N3O11S/c1-43-29(38)19-17(13-8-4-3-5-9-13)16(12-31)28(32)33(22(19)30(39)44-2)21-18-20(25(36)27(26(21)37)45(40,41)42)24(35)15-11-7-6-10-14(15)23(18)34/h3-11,17,36-37H,32H2,1-2H3,(H,40,41,42)/p-1.
What are the key properties of 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 630.57 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 168642701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).