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

C30H37N5O7 — CID 59653934

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

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59653934) has the molecular formula C30H37N5O7 and a molecular weight of 579.65 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59653934
• Molecular Formula: C30H37N5O7
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.27
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNCc2cccn2C)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H37N5O7/c1-33(2)19-11-15(12-32-13-16-7-6-8-35(16)5)24(36)21-17(19)9-14-10-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37/h6-8,11,14,18,23,32,36-37,40,42H,9-10,12-13H2,1-5H3,(H2,31,41)/t14?,18?,23-,30-/m0/s1
• InChIKey: FAHRLUVENILPGK-IBFAPFQKSA-N
• XLogP: 0.66
• TPSA: 181.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59653934) is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNCc2cccn2C)c(O)c2c1CC1CC3[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 (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FAHRLUVENILPGK-IBFAPFQKSA-N. The full InChI is InChI=1S/C30H37N5O7/c1-33(2)19-11-15(12-32-13-16-7-6-8-35(16)5)24(36)21-17(19)9-14-10-18-23(34(3)4)26(38)22(29(31)41)28(40)30(18,42)27(39)20(14)25(21)37/h6-8,11,14,18,23,32,36-37,40,42H,9-10,12-13H2,1-5H3,(H2,31,41)/t14?,18?,23-,30-/m0/s1.

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

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 0.66, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59653934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).