(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H38N4O7 — CID 58647705

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647705) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58647705
• Molecular Formula: C33H38N4O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.27
• IUPAC Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN1CCN(Cc2cccc(-c3cc(N(C)C)c4c(c3O)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)C[C@@H]5C[C@@H]3C4)c2)CC1
• InChI: InChI=1S/C33H38N4O7/c1-35(2)23-15-21(18-6-4-5-17(11-18)16-37-9-7-36(3)8-10-37)28(39)26-22(23)13-19-12-20-14-24(38)27(32(34)43)31(42)33(20,44)30(41)25(19)29(26)40/h4-6,11,15,19-20,39-40,42,44H,7-10,12-14,16H2,1-3H3,(H2,34,43)/t19-,20+,33+/m1/s1
• InChIKey: AEKIFMHTELZZFJ-FSSPWDJASA-N
• XLogP: 1.90
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647705) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN1CCN(Cc2cccc(-c3cc(N(C)C)c4c(c3O)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)C[C@@H]5C[C@@H]3C4)c2)CC1.

What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AEKIFMHTELZZFJ-FSSPWDJASA-N. The full InChI is InChI=1S/C33H38N4O7/c1-35(2)23-15-21(18-6-4-5-17(11-18)16-37-9-7-36(3)8-10-37)28(39)26-22(23)13-19-12-20-14-24(38)27(32(34)43)31(42)33(20,44)30(41)25(19)29(26)40/h4-6,11,15,19-20,39-40,42,44H,7-10,12-14,16H2,1-3H3,(H2,34,43)/t19-,20+,33+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 602.69 g/mol, XLogP of 1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).