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

C31H38N4O7 — CID 58461380

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

(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461380) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461380
• Molecular Formula: C31H38N4O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.27
• IUPAC Name: (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCc2cccn2C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H38N4O7/c1-33(2)20-14-15(8-6-9-17-10-7-11-35(17)5)25(36)22-18(20)12-16-13-19-24(34(3)4)27(38)23(30(32)41)29(40)31(19,42)28(39)21(16)26(22)37/h7,10-11,14,16,19,24,36-37,40,42H,6,8-9,12-13H2,1-5H3,(H2,32,41)/t16-,19-,24-,31-/m1/s1
• InChIKey: MPWXAUXNBGJSRG-BJQQSFONSA-N
• XLogP: 1.54
• TPSA: 169.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	1.54
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 (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461380) is (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCCc2cccn2C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.

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

The InChIKey is MPWXAUXNBGJSRG-BJQQSFONSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-33(2)20-14-15(8-6-9-17-10-7-11-35(17)5)25(36)22-18(20)12-16-13-19-24(34(3)4)27(38)23(30(32)41)29(40)31(19,42)28(39)21(16)26(22)37/h7,10-11,14,16,19,24,36-37,40,42H,6,8-9,12-13H2,1-5H3,(H2,32,41)/t16-,19-,24-,31-/m1/s1.

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

(4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[3-(1-methylpyrrol-2-yl)propyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).