4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

C37H45Cl2N5O2 — CID 69138567

IUPAC4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCCCCCCCCCCCCCc1cn([C@@H]2CN3C(=O)C(c4cc(Cl)cc(Cl)c4)=C(OC)C3(Cc3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C37H45Cl2N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32-25-44(42-41-32)33-23-37(22-27-15-17-28(24-40)18-16-27)35(46-2)34(36(45)43(37)26-33)29-19-30(38)21-31(39)20-29/h15-21,25,33H,3-14,22-23,26H2,1-2H3/t33-,37?/m0/s1
InChIKeyDLXXATWPSITJAF-AYZYUMGXSA-N
MW662.71 g/mol
LogP9.14
Rot. Bonds17

About 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69138567) has the molecular formula C37H45Cl2N5O2 and a molecular weight of 662.71 g/mol. Its IUPAC name is 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID69138567
Molecular FormulaC37H45Cl2N5O2
Molecular Weight662.71 g/mol
Exact Mass661.30
IUPAC Name4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCCCCCCCCCCCCCc1cn([C@@H]2CN3C(=O)C(c4cc(Cl)cc(Cl)c4)=C(OC)C3(Cc3ccc(C#N)cc3)C2)nn1
InChIInChI=1S/C37H45Cl2N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32-25-44(42-41-32)33-23-37(22-27-15-17-28(24-40)18-16-27)35(46-2)34(36(45)43(37)26-33)29-19-30(38)21-31(39)20-29/h15-21,25,33H,3-14,22-23,26H2,1-2H3/t33-,37?/m0/s1
InChIKeyDLXXATWPSITJAF-AYZYUMGXSA-N
XLogP9.14
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.71
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69138567) is 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is CCCCCCCCCCCCCc1cn([C@@H]2CN3C(=O)C(c4cc(Cl)cc(Cl)c4)=C(OC)C3(Cc3ccc(C#N)cc3)C2)nn1.
What is the InChIKey of 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is DLXXATWPSITJAF-AYZYUMGXSA-N. The full InChI is InChI=1S/C37H45Cl2N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-32-25-44(42-41-32)33-23-37(22-27-15-17-28(24-40)18-16-27)35(46-2)34(36(45)43(37)26-33)29-19-30(38)21-31(39)20-29/h15-21,25,33H,3-14,22-23,26H2,1-2H3/t33-,37?/m0/s1.
What are the key properties of 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 662.71 g/mol, XLogP of 9.14, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2-(4-tridecyltriazol-1-yl)-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69138567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).