methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C54H66N8O7 — CID 123154640

About methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123154640) has the molecular formula C54H66N8O7 and a molecular weight of 939.17 g/mol. Its IUPAC name is methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 123154640
• Molecular Formula: C54H66N8O7
• Molecular Weight: 939.17 g/mol
• Exact Mass: 938.51
• IUPAC Name: methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C1=NC(C)(C)c2ccc(-c3ccc(C#Cc4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CCCCC5)[nH]4)c4c3CC3C(=O)CC43)cc2N1)C1CCCCC1
• InChI: InChI=1S/C54H66N8O7/c1-54(2)40-24-21-34(27-41(40)57-49(60-54)43-18-12-26-62(43)51(65)47(59-53(67)69-4)33-15-9-6-10-16-33)36-23-20-31(45-38(36)28-37-39(45)29-44(37)63)19-22-35-30-55-48(56-35)42-17-11-25-61(42)50(64)46(58-52(66)68-3)32-13-7-5-8-14-32/h20-21,23-24,27,30,32-33,37,39,42-43,46-47H,5-18,25-26,28-29H2,1-4H3,(H,55,56)(H,57,60)(H,58,66)(H,59,67)
• InChIKey: FEIGLIOSBLHYFR-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 187.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.17
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123154640) is methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=NC(C)(C)c2ccc(-c3ccc(C#Cc4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CCCCC5)[nH]4)c4c3CC3C(=O)CC43)cc2N1)C1CCCCC1.

What is the InChIKey of methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is FEIGLIOSBLHYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N8O7/c1-54(2)40-24-21-34(27-41(40)57-49(60-54)43-18-12-26-62(43)51(65)47(59-53(67)69-4)33-15-9-6-10-16-33)36-23-20-31(45-38(36)28-37-39(45)29-44(37)63)19-22-35-30-55-48(56-35)42-17-11-25-61(42)50(64)46(58-52(66)68-3)32-13-7-5-8-14-32/h20-21,23-24,27,30,32-33,37,39,42-43,46-47H,5-18,25-26,28-29H2,1-4H3,(H,55,56)(H,57,60)(H,58,66)(H,59,67).

What are the key properties of methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 939.17 g/mol, XLogP of 8.03, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-cyclohexyl-2-[2-[5-[2-[6-[2-[1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123154640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).