7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H28ClN3O8 — CID 54722523

About 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722523) has the molecular formula C29H28ClN3O8 and a molecular weight of 582.01 g/mol. Its IUPAC name is 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722523
• Molecular Formula: C29H28ClN3O8
• Molecular Weight: 582.01 g/mol
• Exact Mass: 581.16
• IUPAC Name: 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)NCCCCl)cc5)c4CC3CC2CC1=O
• InChI: InChI=1S/C29H28ClN3O8/c30-8-1-9-32-28(40)33-16-4-2-13(3-5-16)17-6-7-19(34)22-18(17)11-14-10-15-12-20(35)23(27(31)39)26(38)29(15,41)25(37)21(14)24(22)36/h2-7,14-15,34,36,38,41H,1,8-12H2,(H2,31,39)(H2,32,33,40)
• InChIKey: BMZWDFBWJOWEGN-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 199.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.01
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722523) is 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)NCCCCl)cc5)c4CC3CC2CC1=O.

What is the InChIKey of 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BMZWDFBWJOWEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O8/c30-8-1-9-32-28(40)33-16-4-2-13(3-5-16)17-6-7-19(34)22-18(17)11-14-10-15-12-20(35)23(27(31)39)26(38)29(15,41)25(37)21(14)24(22)36/h2-7,14-15,34,36,38,41H,1,8-12H2,(H2,31,39)(H2,32,33,40).

What are the key properties of 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 582.01 g/mol, XLogP of 2.84, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3-chloropropylcarbamoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).