(4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C23H19ClN2O7 — CID 90923574

IUPAC(4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(Cl)[nH]5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C23H19ClN2O7/c24-15-4-2-12(26-15)10-1-3-13(27)17-11(10)6-8-5-9-7-14(28)18(22(25)32)21(31)23(9,33)20(30)16(8)19(17)29/h1-4,8-9,16,18,26-27,33H,5-7H2,(H2,25,32)/t8-,9+,16?,18?,23+/m1/s1
InChIKeyMHERCAGTKOABKR-OSQFQNJUSA-N
MW470.87 g/mol
LogP0.98
Rot. Bonds2

About (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90923574) has the molecular formula C23H19ClN2O7 and a molecular weight of 470.87 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90923574
Molecular FormulaC23H19ClN2O7
Molecular Weight470.87 g/mol
Exact Mass470.09
IUPAC Name(4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(Cl)[nH]5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C23H19ClN2O7/c24-15-4-2-12(26-15)10-1-3-13(27)17-11(10)6-8-5-9-7-14(28)18(22(25)32)21(31)23(9,33)20(30)16(8)19(17)29/h1-4,8-9,16,18,26-27,33H,5-7H2,(H2,25,32)/t8-,9+,16?,18?,23+/m1/s1
InChIKeyMHERCAGTKOABKR-OSQFQNJUSA-N
XLogP0.98
TPSA167.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aR)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627487
(4aS,5aR,12aR)-7-(5-chloro-1H-pyrrol-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627523
(12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(pyrrol-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90688105
(4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90728598
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-(2-methyl-1H-pyrrol-3-yl)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90789256
(4aS,5aR,12aS)-10,12a-dihydroxy-9-(1H-indol-2-yl)-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90810890
(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90837460
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
(2R,4R,4aR,5aR,11aS,12aR)-7-[5-(cyclopentylmethyl)-1H-pyrrol-2-yl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90867009
(4aS,5aR,12aS)-9-(5-chloro-1H-pyrrol-2-yl)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90958753
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90985256
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-9-(1H-pyrrol-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91213078

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90923574) is (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(Cl)[nH]5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is MHERCAGTKOABKR-OSQFQNJUSA-N. The full InChI is InChI=1S/C23H19ClN2O7/c24-15-4-2-12(26-15)10-1-3-13(27)17-11(10)6-8-5-9-7-14(28)18(22(25)32)21(31)23(9,33)20(30)16(8)19(17)29/h1-4,8-9,16,18,26-27,33H,5-7H2,(H2,25,32)/t8-,9+,16?,18?,23+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 470.87 g/mol, XLogP of 0.98, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(5-chloro-1H-pyrrol-2-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90923574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).