(4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H37F3N4O6 — CID 137103812

About (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137103812) has the molecular formula C30H37F3N4O6 and a molecular weight of 606.64 g/mol. Its IUPAC name is (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137103812
• Molecular Formula: C30H37F3N4O6
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.27
• IUPAC Name: (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)C2C[C@@H]3Cc4c(c(O)cc(CN(CCC)CC5CC5)c4C(F)(F)F)C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C30H37F3N4O6/c1-4-7-37(11-13-5-6-13)12-15-10-18(38)20-16(22(15)30(31,32)33)8-14-9-17-23(36(2)3)25(40)21(28(35)42)26(34)29(17,43)27(41)19(14)24(20)39/h10,13-14,17,23,34,38-40,43H,4-9,11-12H2,1-3H3,(H2,35,42)/b34-26+/t14-,17?,23-,29+/m0/s1
• InChIKey: FKLRGPGEPFGISF-IMQMOAACSA-N
• XLogP: 3.06
• TPSA: 171.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137103812) is (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)C2C[C@@H]3Cc4c(c(O)cc(CN(CCC)CC5CC5)c4C(F)(F)F)C(O)=C3C(=O)[C@]12O.

What is the InChIKey of (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FKLRGPGEPFGISF-IMQMOAACSA-N. The full InChI is InChI=1S/C30H37F3N4O6/c1-4-7-37(11-13-5-6-13)12-15-10-18(38)20-16(22(15)30(31,32)33)8-14-9-17-23(36(2)3)25(40)21(28(35)42)26(34)29(17,43)27(41)19(14)24(20)39/h10,13-14,17,23,34,38-40,43H,4-9,11-12H2,1-3H3,(H2,35,42)/b34-26+/t14-,17?,23-,29+/m0/s1.

What are the key properties of (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 606.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137103812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).