2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid

C24H20N2O9 — CID 90858309

IUPAC2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5[nH]ccc5C(=O)O)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C24H20N2O9/c25-22(32)17-14(28)7-9-5-8-6-12-10(18-11(23(33)34)3-4-26-18)1-2-13(27)16(12)19(29)15(8)20(30)24(9,35)21(17)31/h1-4,8-9,15,17,26-27,35H,5-7H2,(H2,25,32)(H,33,34)/t8-,9+,15?,17?,24+/m1/s1
InChIKeyPTTQOMWUGRBJKC-CXRNTQSQSA-N
MW480.43 g/mol
LogP0.02
Rot. Bonds3

About 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid

2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid (PubChem CID 90858309) has the molecular formula C24H20N2O9 and a molecular weight of 480.43 g/mol. Its IUPAC name is 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid
PubChem CID90858309
Molecular FormulaC24H20N2O9
Molecular Weight480.43 g/mol
Exact Mass480.12
IUPAC Name2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5[nH]ccc5C(=O)O)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C24H20N2O9/c25-22(32)17-14(28)7-9-5-8-6-12-10(18-11(23(33)34)3-4-26-18)1-2-13(27)16(12)19(29)15(8)20(30)24(9,35)21(17)31/h1-4,8-9,15,17,26-27,35H,5-7H2,(H2,25,32)(H,33,34)/t8-,9+,15?,17?,24+/m1/s1
InChIKeyPTTQOMWUGRBJKC-CXRNTQSQSA-N
XLogP0.02
TPSA204.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4aS,5aR,12aS)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804029
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91008201
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009409
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91565089
4-(Dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123438970
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(3-fluoro-4-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136656065
(4aS,5aR,12aS)-7-(3-fluoro-4-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136656763
N-[[(5aS,6aR,7R,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
CID 10078086
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10098245
N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
CID 10188325
N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
CID 10211740
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10230320

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid (CID 90858309) is 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5[nH]ccc5C(=O)O)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is PTTQOMWUGRBJKC-CXRNTQSQSA-N. The full InChI is InChI=1S/C24H20N2O9/c25-22(32)17-14(28)7-9-5-8-6-12-10(18-11(23(33)34)3-4-26-18)1-2-13(27)16(12)19(29)15(8)20(30)24(9,35)21(17)31/h1-4,8-9,15,17,26-27,35H,5-7H2,(H2,25,32)(H,33,34)/t8-,9+,15?,17?,24+/m1/s1.
What are the key properties of 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid?
2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 480.43 g/mol, XLogP of 0.02, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 90858309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).