9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H35N3O8 — CID 136929524

About 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 136929524) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 136929524
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CO/N=C(/C)c1cc(C(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H35N3O8/c1-11(30-39-7)13-10-16(27(2,3)4)21(32)18-14(13)8-12-9-15-20(31(5)6)23(34)19(26(29)37)25(36)28(15,38)24(35)17(12)22(18)33/h10,12,15,20,32-33,36,38H,8-9H2,1-7H3,(H2,29,37)/b30-11-
• InChIKey: IFCPHQSNSRDZTH-OHUIHDMLSA-N
• XLogP: 1.63
• TPSA: 182.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 136929524) is 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CO/N=C(/C)c1cc(C(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IFCPHQSNSRDZTH-OHUIHDMLSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-11(30-39-7)13-10-16(27(2,3)4)21(32)18-14(13)8-12-9-15-20(31(5)6)23(34)19(26(29)37)25(36)28(15,38)24(35)17(12)22(18)33/h10,12,15,20,32-33,36,38H,8-9H2,1-7H3,(H2,29,37)/b30-11-.

What are the key properties of 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 1.63, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 136929524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).