1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane

C59H84ClN9O7 — CID 176578245

About 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane

1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane (PubChem CID 176578245) has the molecular formula C59H84ClN9O7 and a molecular weight of 1066.83 g/mol. Its IUPAC name is 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane.

Molecular Properties

• Compound Name: 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane
• PubChem CID: 176578245
• Molecular Formula: C59H84ClN9O7
• Molecular Weight: 1066.83 g/mol
• Exact Mass: 1065.62
• IUPAC Name: 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane
• SMILES: CC.CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCOCCCCCNC(=O)C(NC=O)C2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.Cc1cccc(C2CCCN(C(=O)C34CC3C4)C2)c1
• InChI: InChI=1S/C40H57ClN8O6.C17H21NO.C2H6/c1-39(2,3)55-38(53)48-40(18-22-49(23-19-40)35-31-16-21-42-34(31)44-26-45-35)37(52)47-32(28-12-14-30(41)15-13-28)17-25-54-24-9-5-8-20-43-36(51)33(46-27-50)29-10-6-4-7-11-29;1-12-4-2-5-13(8-12)14-6-3-7-18(11-14)16(19)17-9-15(17)10-17;1-2/h12-16,21,26-27,29,32-33H,4-11,17-20,22-25H2,1-3H3,(H,43,51)(H,46,50)(H,47,52)(H,48,53)(H,42,44,45);2,4-5,8,14-15H,3,6-7,9-11H2,1H3;1-2H3/t32-,33?;;/m0../s1
• InChIKey: ABZPPPFKNFBQJS-KGTHDERZSA-N
• XLogP: 9.86
• TPSA: 199.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.83
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane?

The IUPAC name of 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane (CID 176578245) is 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane.

What is the SMILES notation for 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane?

The canonical SMILES for 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCOCCCCCNC(=O)C(NC=O)C2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.Cc1cccc(C2CCCN(C(=O)C34CC3C4)C2)c1.

What is the InChIKey of 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane?

The InChIKey is ABZPPPFKNFBQJS-KGTHDERZSA-N. The full InChI is InChI=1S/C40H57ClN8O6.C17H21NO.C2H6/c1-39(2,3)55-38(53)48-40(18-22-49(23-19-40)35-31-16-21-42-34(31)44-26-45-35)37(52)47-32(28-12-14-30(41)15-13-28)17-25-54-24-9-5-8-20-43-36(51)33(46-27-50)29-10-6-4-7-11-29;1-12-4-2-5-13(8-12)14-6-3-7-18(11-14)16(19)17-9-15(17)10-17;1-2/h12-16,21,26-27,29,32-33H,4-11,17-20,22-25H2,1-3H3,(H,43,51)(H,46,50)(H,47,52)(H,48,53)(H,42,44,45);2,4-5,8,14-15H,3,6-7,9-11H2,1H3;1-2H3/t32-,33?;;/m0../s1.

What are the key properties of 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane?

1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane has a molecular weight of 1066.83 g/mol, XLogP of 9.86, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bicyclo[1.1.0]butanyl-[3-(3-methylphenyl)piperidin-1-yl]methanone;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[5-[(2-cyclohexyl-2-formamidoacetyl)amino]pentoxy]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;ethane is sourced from PubChem (CID 176578245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).