methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C45H44N6O4S — CID 123628294

About methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 123628294) has the molecular formula C45H44N6O4S and a molecular weight of 764.95 g/mol. Its IUPAC name is methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 123628294
• Molecular Formula: C45H44N6O4S
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.31
• IUPAC Name: methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc[nH]5)s4)c4c3C3CCC4C3)c3c4ccc(o4)c23)[nH]1)C1CCCCC1
• InChI: InChI=1S/C45H44N6O4S/c1-54-45(53)50-42(24-6-3-2-4-7-24)44(52)51-19-5-8-33(51)43-47-22-31(49-43)29-13-11-28(40-34-15-16-35(55-34)41(29)40)27-12-14-30(39-26-10-9-25(20-26)38(27)39)36-17-18-37(56-36)32-21-46-23-48-32/h11-18,21-26,33,42H,2-10,19-20H2,1H3,(H,46,48)(H,47,49)(H,50,53)
• InChIKey: SNUNMZJIUWXLCV-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 129.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 123628294) is methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc[nH]5)s4)c4c3C3CCC4C3)c3c4ccc(o4)c23)[nH]1)C1CCCCC1.

What is the InChIKey of methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is SNUNMZJIUWXLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N6O4S/c1-54-45(53)50-42(24-6-3-2-4-7-24)44(52)51-19-5-8-33(51)43-47-22-31(49-43)29-13-11-28(40-34-15-16-35(55-34)41(29)40)27-12-14-30(39-26-10-9-25(20-26)38(27)39)36-17-18-37(56-36)32-21-46-23-48-32/h11-18,21-26,33,42H,2-10,19-20H2,1H3,(H,46,48)(H,47,49)(H,50,53).

What are the key properties of methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 764.95 g/mol, XLogP of 10.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 123628294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).