N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide

C27H25IN4O8 — CID 166899148

About N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide

N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide (PubChem CID 166899148) has the molecular formula C27H25IN4O8 and a molecular weight of 660.42 g/mol. Its IUPAC name is N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide.

Molecular Properties

• Compound Name: N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide
• PubChem CID: 166899148
• Molecular Formula: C27H25IN4O8
• Molecular Weight: 660.42 g/mol
• Exact Mass: 660.07
• IUPAC Name: N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)I)cc(-c5ccccn5)c4CC3CC12
• InChI: InChI=1S/C27H25IN4O8/c1-32(2)19-13-8-10-7-12-11(14-5-3-4-6-30-14)9-15(31-26(28)39)20(33)17(12)21(34)16(10)23(36)27(13,40)24(37)18(22(19)35)25(29)38/h3-6,9-10,13,19,33-34,37,40H,7-8H2,1-2H3,(H2,29,38)(H,31,39)/t10?,13?,19?,27-/m0/s1
• InChIKey: BCDZNCITXQTJEO-MSBSMVJWSA-N
• XLogP: 1.99
• TPSA: 203.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.42
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide?

The IUPAC name of N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide (CID 166899148) is N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide.

What is the SMILES notation for N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide?

The canonical SMILES for N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide is CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)I)cc(-c5ccccn5)c4CC3CC12.

What is the InChIKey of N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide?

The InChIKey is BCDZNCITXQTJEO-MSBSMVJWSA-N. The full InChI is InChI=1S/C27H25IN4O8/c1-32(2)19-13-8-10-7-12-11(14-5-3-4-6-30-14)9-15(31-26(28)39)20(33)17(12)21(34)16(10)23(36)27(13,40)24(37)18(22(19)35)25(29)38/h3-6,9-10,13,19,33-34,37,40H,7-8H2,1-2H3,(H2,29,38)(H,31,39)/t10?,13?,19?,27-/m0/s1.

What are the key properties of N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide?

N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide has a molecular weight of 660.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide is sourced from PubChem (CID 166899148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).