tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone

C69H71Cl2N5O6S — CID 90872959

About tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone

tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone (PubChem CID 90872959) has the molecular formula C69H71Cl2N5O6S and a molecular weight of 1169.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
• PubChem CID: 90872959
• Molecular Formula: C69H71Cl2N5O6S
• Molecular Weight: 1169.33 g/mol
• Exact Mass: 1167.45
• IUPAC Name: tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
• SMILES: COc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.O=C(Cc1ccccc1OCc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C35H40ClN3O4S.C34H31ClN2O2/c1-35(2,3)43-34(41)38-30(22-44-21-23-7-12-28(42-4)13-8-23)33(40)39-18-15-24(16-19-39)31-29-14-11-27(36)20-26(29)10-9-25-6-5-17-37-32(25)31;35-29-14-15-30-27(21-29)13-12-26-10-6-18-36-34(26)33(30)25-16-19-37(20-17-25)32(38)22-28-9-4-5-11-31(28)39-23-24-7-2-1-3-8-24/h5-8,11-14,17,20,30H,9-10,15-16,18-19,21-22H2,1-4H3,(H,38,41);1-11,14-15,18,21H,12-13,16-17,19-20,22-23H2/t30-;/m1./s1
• InChIKey: FZTXXHANQHAUMY-VNUFCWELSA-N
• XLogP: 14.17
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.33
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone?

The IUPAC name of tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone (CID 90872959) is tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone.

What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone?

The canonical SMILES for tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone is COc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.O=C(Cc1ccccc1OCc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone?

The InChIKey is FZTXXHANQHAUMY-VNUFCWELSA-N. The full InChI is InChI=1S/C35H40ClN3O4S.C34H31ClN2O2/c1-35(2,3)43-34(41)38-30(22-44-21-23-7-12-28(42-4)13-8-23)33(40)39-18-15-24(16-19-39)31-29-14-11-27(36)20-26(29)10-9-25-6-5-17-37-32(25)31;35-29-14-15-30-27(21-29)13-12-26-10-6-18-36-34(26)33(30)25-16-19-37(20-17-25)32(38)22-28-9-4-5-11-31(28)39-23-24-7-2-1-3-8-24/h5-8,11-14,17,20,30H,9-10,15-16,18-19,21-22H2,1-4H3,(H,38,41);1-11,14-15,18,21H,12-13,16-17,19-20,22-23H2/t30-;/m1./s1.

What are the key properties of tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone?

tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone has a molecular weight of 1169.33 g/mol, XLogP of 14.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate;1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 90872959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).