5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid

C31H27N3O13S2 — CID 135885204

IUPAC5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3cc4c(c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O)NC(C)(C)CC4C
InChIInChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(15-5-4-14(10-18(15)29(37)38)30(39)47-34-21(35)8-9-22(34)36)16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)/b32-20+
InChIKeyMDPLSWUTRXKBKS-UZWMFBFFSA-N
MW713.70 g/mol
LogP3.79
Rot. Bonds6

About 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid (PubChem CID 135885204) has the molecular formula C31H27N3O13S2 and a molecular weight of 713.70 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid
PubChem CID135885204
Molecular FormulaC31H27N3O13S2
Molecular Weight713.70 g/mol
Exact Mass713.10
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3cc4c(c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O)NC(C)(C)CC4C
InChIInChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(15-5-4-14(10-18(15)29(37)38)30(39)47-34-21(35)8-9-22(34)36)16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)/b32-20+
InChIKeyMDPLSWUTRXKBKS-UZWMFBFFSA-N
XLogP3.79
TPSA258.74 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.70
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid?
The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid (CID 135885204) is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3cc4c(c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O)NC(C)(C)CC4C.
What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid?
The InChIKey is MDPLSWUTRXKBKS-UZWMFBFFSA-N. The full InChI is InChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(15-5-4-14(10-18(15)29(37)38)30(39)47-34-21(35)8-9-22(34)36)16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)/b32-20+.
What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid?
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid has a molecular weight of 713.70 g/mol, XLogP of 3.79, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)benzoic acid is sourced from PubChem (CID 135885204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).