N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C41H67N7O4 — CID 143580931

About N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 143580931) has the molecular formula C41H67N7O4 and a molecular weight of 722.03 g/mol. Its IUPAC name is N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 143580931
• Molecular Formula: C41H67N7O4
• Molecular Weight: 722.03 g/mol
• Exact Mass: 721.53
• IUPAC Name: N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CN1CCN(CC2(NC(=O)NC(C(=O)N3CC4(CC3C(=O)NC3CC5CCC5=C(N)C3=O)C(C)(C)C43CCC3)C(C)(C)C)CCCCC2)CC1(C)C
• InChI: InChI=1S/C41H67N7O4/c1-36(2,3)32(44-35(52)45-39(15-10-9-11-16-39)24-47-20-19-46(8)37(4,5)23-47)34(51)48-25-41(38(6,7)40(41)17-12-18-40)22-29(48)33(50)43-28-21-26-13-14-27(26)30(42)31(28)49/h26,28-29,32H,9-25,42H2,1-8H3,(H,43,50)(H2,44,45,52)
• InChIKey: CMRBLFXAGQSLPG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 140.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.03
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 143580931) is N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CN1CCN(CC2(NC(=O)NC(C(=O)N3CC4(CC3C(=O)NC3CC5CCC5=C(N)C3=O)C(C)(C)C43CCC3)C(C)(C)C)CCCCC2)CC1(C)C.

What is the InChIKey of N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is CMRBLFXAGQSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67N7O4/c1-36(2,3)32(44-35(52)45-39(15-10-9-11-16-39)24-47-20-19-46(8)37(4,5)23-47)34(51)48-25-41(38(6,7)40(41)17-12-18-40)22-29(48)33(50)43-28-21-26-13-14-27(26)30(42)31(28)49/h26,28-29,32H,9-25,42H2,1-8H3,(H,43,50)(H2,44,45,52).

What are the key properties of N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 722.03 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[3,3-dimethyl-2-[[1-[(3,3,4-trimethylpiperazin-1-yl)methyl]cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 143580931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).