ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C38H46ClN3O5 — CID 156733035

IUPACethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H46ClN3O5/c1-5-45-36(43)33(41-37(44)47-38(2,3)4)24-26-9-14-31(15-10-26)46-23-7-20-42-21-17-27(18-22-42)34-32-16-13-30(39)25-29(32)12-11-28-8-6-19-40-35(28)34/h6,8-10,13-16,19,25,33H,5,7,11-12,17-18,20-24H2,1-4H3,(H,41,44)/t33-/m0/s1
InChIKeyVLGQHNYKKMITRE-XIFFEERXSA-N
MW660.26 g/mol
LogP7.20
Rot. Bonds10

About ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156733035) has the molecular formula C38H46ClN3O5 and a molecular weight of 660.26 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID156733035
Molecular FormulaC38H46ClN3O5
Molecular Weight660.26 g/mol
Exact Mass659.31
IUPAC Nameethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H46ClN3O5/c1-5-45-36(43)33(41-37(44)47-38(2,3)4)24-26-9-14-31(15-10-26)46-23-7-20-42-21-17-27(18-22-42)34-32-16-13-30(39)25-29(32)12-11-28-8-6-19-40-35(28)34/h6,8-10,13-16,19,25,33H,5,7,11-12,17-18,20-24H2,1-4H3,(H,41,44)/t33-/m0/s1
InChIKeyVLGQHNYKKMITRE-XIFFEERXSA-N
XLogP7.20
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.26
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156733035) is ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VLGQHNYKKMITRE-XIFFEERXSA-N. The full InChI is InChI=1S/C38H46ClN3O5/c1-5-45-36(43)33(41-37(44)47-38(2,3)4)24-26-9-14-31(15-10-26)46-23-7-20-42-21-17-27(18-22-42)34-32-16-13-30(39)25-29(32)12-11-28-8-6-19-40-35(28)34/h6,8-10,13-16,19,25,33H,5,7,11-12,17-18,20-24H2,1-4H3,(H,41,44)/t33-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 660.26 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[3-[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]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156733035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).