(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

C23H19ClN2O7 — CID 58627523

About (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

(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 (PubChem CID 58627523) has the molecular formula C23H19ClN2O7 and a molecular weight of 470.87 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58627523
• Molecular Formula: C23H19ClN2O7
• Molecular Weight: 470.87 g/mol
• Exact Mass: 470.09
• IUPAC Name: (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
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(Cl)[nH]5)c4C[C@H]3C[C@H]2CC1=O
• InChI: 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/h1-4,8-9,26-27,29,31,33H,5-7H2,(H2,25,32)/t8-,9+,23+/m1/s1
• InChIKey: WLQKWPWIKYQFEE-OIFKANJSSA-N
• XLogP: 2.07
• TPSA: 173.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.87
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(Cl)[nH]5)c4C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (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?

The InChIKey is WLQKWPWIKYQFEE-OIFKANJSSA-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/h1-4,8-9,26-27,29,31,33H,5-7H2,(H2,25,32)/t8-,9+,23+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 470.87 g/mol, XLogP of 2.07, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 58627523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).