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

C37H42Cl2IN5O3 — CID 69238250

IUPAC4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCCCCCCCCCCCCC(=O)c1nnn([C@@H]2CN3C(=O)C(c4cc(Cl)cc(Cl)c4)=C(OC)[C@]3(Cc3ccc(C#N)cc3)C2)c1I
InChIInChI=1S/C37H42Cl2IN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-31(46)33-35(40)45(43-42-33)30-22-37(21-25-14-16-26(23-41)17-15-25)34(48-2)32(36(47)44(37)24-30)27-18-28(38)20-29(39)19-27/h14-20,30H,3-13,21-22,24H2,1-2H3/t30-,37-/m0/s1
InChIKeyYSNDPBFPBDJCCN-WLFXDIPCSA-N
MW802.58 g/mol
LogP9.38
Rot. Bonds17

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

4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69238250) has the molecular formula C37H42Cl2IN5O3 and a molecular weight of 802.58 g/mol. Its IUPAC name is 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID69238250
Molecular FormulaC37H42Cl2IN5O3
Molecular Weight802.58 g/mol
Exact Mass801.17
IUPAC Name4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCCCCCCCCCCCCC(=O)c1nnn([C@@H]2CN3C(=O)C(c4cc(Cl)cc(Cl)c4)=C(OC)[C@]3(Cc3ccc(C#N)cc3)C2)c1I
InChIInChI=1S/C37H42Cl2IN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-31(46)33-35(40)45(43-42-33)30-22-37(21-25-14-16-26(23-41)17-15-25)34(48-2)32(36(47)44(37)24-30)27-18-28(38)20-29(39)19-27/h14-20,30H,3-13,21-22,24H2,1-2H3/t30-,37-/m0/s1
InChIKeyYSNDPBFPBDJCCN-WLFXDIPCSA-N
XLogP9.38
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.58
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69238250) is 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is CCCCCCCCCCCCC(=O)c1nnn([C@@H]2CN3C(=O)C(c4cc(Cl)cc(Cl)c4)=C(OC)[C@]3(Cc3ccc(C#N)cc3)C2)c1I.
What is the InChIKey of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is YSNDPBFPBDJCCN-WLFXDIPCSA-N. The full InChI is InChI=1S/C37H42Cl2IN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-31(46)33-35(40)45(43-42-33)30-22-37(21-25-14-16-26(23-41)17-15-25)34(48-2)32(36(47)44(37)24-30)27-18-28(38)20-29(39)19-27/h14-20,30H,3-13,21-22,24H2,1-2H3/t30-,37-/m0/s1.
What are the key properties of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 802.58 g/mol, XLogP of 9.38, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-2-(5-iodo-4-tridecanoyltriazol-1-yl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69238250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).