[(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

C30H46N4O7 — CID 143651288

About [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

[(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate (PubChem CID 143651288) has the molecular formula C30H46N4O7 and a molecular weight of 574.72 g/mol. Its IUPAC name is [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
• PubChem CID: 143651288
• Molecular Formula: C30H46N4O7
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.34
• IUPAC Name: [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
• SMILES: COC1CC/C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CCC[C@H](OC)CC/C=C(\C)C1OC(N)=O)C2=O
• InChI: InChI=1S/C30H46N4O7/c1-19-10-7-12-21(39-5)13-9-14-22-26(32-16-17-34(3)4)24(35)18-23(27(22)36)33-29(37)20(2)11-8-15-25(40-6)28(19)41-30(31)38/h10-11,18,21,25,28,32H,7-9,12-17H2,1-6H3,(H2,31,38)(H,33,37)/b19-10+,20-11+/t21-,25?,28?/m1/s1
• InChIKey: RUVRRBJQTKVPLA-NXUOUQFUSA-N
• XLogP: 2.67
• TPSA: 149.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

The IUPAC name of [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate (CID 143651288) is [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate.

What is the SMILES notation for [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

The canonical SMILES for [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate is COC1CC/C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CCC[C@H](OC)CC/C=C(\C)C1OC(N)=O)C2=O.

What is the InChIKey of [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

The InChIKey is RUVRRBJQTKVPLA-NXUOUQFUSA-N. The full InChI is InChI=1S/C30H46N4O7/c1-19-10-7-12-21(39-5)13-9-14-22-26(32-16-17-34(3)4)24(35)18-23(27(22)36)33-29(37)20(2)11-8-15-25(40-6)28(19)41-30(31)38/h10-11,18,21,25,28,32H,7-9,12-17H2,1-6H3,(H2,31,38)(H,33,37)/b19-10+,20-11+/t21-,25?,28?/m1/s1.

What are the key properties of [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

[(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate has a molecular weight of 574.72 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate is sourced from PubChem (CID 143651288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).