tert-butyl N-[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

C35H40ClN3O4S — CID 18715371

About tert-butyl N-[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

tert-butyl N-[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 (PubChem CID 18715371) has the molecular formula C35H40ClN3O4S and a molecular weight of 634.24 g/mol. Its IUPAC name is tert-butyl N-[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.

Molecular Properties

• Compound Name: tert-butyl N-[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
• PubChem CID: 18715371
• Molecular Formula: C35H40ClN3O4S
• Molecular Weight: 634.24 g/mol
• Exact Mass: 633.24
• IUPAC Name: tert-butyl N-[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
• SMILES: COc1ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
• InChI: InChI=1S/C35H40ClN3O4S/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/h5-8,11-14,17,20,30H,9-10,15-16,18-19,21-22H2,1-4H3,(H,38,41)
• InChIKey: XJWXYAGZUMWECG-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.24
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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?

The IUPAC name of tert-butyl N-[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 (CID 18715371) is tert-butyl N-[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.

What is the SMILES notation for tert-butyl N-[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?

The canonical SMILES for tert-butyl N-[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 is COc1ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1.

What is the InChIKey of tert-butyl N-[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?

The InChIKey is XJWXYAGZUMWECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN3O4S/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/h5-8,11-14,17,20,30H,9-10,15-16,18-19,21-22H2,1-4H3,(H,38,41).

What are the key properties of tert-butyl N-[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?

tert-butyl N-[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 has a molecular weight of 634.24 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[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 is sourced from PubChem (CID 18715371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).