4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile

C27H24N4O — CID 71500513

IUPAC4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile
SMILESC=CCN1CC2=C(C1=O)N1CCc3c([nH]c4ccccc34)[C@H]1C[C@@H]2c1ccc(C#N)cc1
InChIInChI=1S/C27H24N4O/c1-2-12-30-16-22-21(18-9-7-17(15-28)8-10-18)14-24-25-20(11-13-31(24)26(22)27(30)32)19-5-3-4-6-23(19)29-25/h2-10,21,24,29H,1,11-14,16H2/t21-,24-/m1/s1
InChIKeyYDRJUGAVAGJWAR-ZJSXRUAMSA-N
MW420.52 g/mol
LogP4.41
Rot. Bonds3

About 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile

4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile (PubChem CID 71500513) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile
PubChem CID71500513
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile
SMILESC=CCN1CC2=C(C1=O)N1CCc3c([nH]c4ccccc34)[C@H]1C[C@@H]2c1ccc(C#N)cc1
InChIInChI=1S/C27H24N4O/c1-2-12-30-16-22-21(18-9-7-17(15-28)8-10-18)14-24-25-20(11-13-31(24)26(22)27(30)32)19-5-3-4-6-23(19)29-25/h2-10,21,24,29H,1,11-14,16H2/t21-,24-/m1/s1
InChIKeyYDRJUGAVAGJWAR-ZJSXRUAMSA-N
XLogP4.41
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile with MolForge

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Related Compounds

(1R,19R)-19-(4-methylphenyl)-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-15-one
CID 71500511
(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
CID 11809837
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(1R,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde
CID 10759308
4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
CID 25217360
2-[(Z)-1-trimethylsilylprop-1-enyl]-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 5388241
5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
CID 78144140
2-(2-methylidenebutyl)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-3-thione
CID 165342227
(2S)-4-benzyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 23254438
(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one
CID 15837740
2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
CID 11044585
17,19-dioxa-3,13-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-2(10),4,6,8,15(23),16(20),21-heptaen-14-one
CID 102270496

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile?
The IUPAC name of 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile (CID 71500513) is 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile.
What is the SMILES notation for 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile?
The canonical SMILES for 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile is C=CCN1CC2=C(C1=O)N1CCc3c([nH]c4ccccc34)[C@H]1C[C@@H]2c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile?
The InChIKey is YDRJUGAVAGJWAR-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H24N4O/c1-2-12-30-16-22-21(18-9-7-17(15-28)8-10-18)14-24-25-20(11-13-31(24)26(22)27(30)32)19-5-3-4-6-23(19)29-25/h2-10,21,24,29H,1,11-14,16H2/t21-,24-/m1/s1.
What are the key properties of 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile?
4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile has a molecular weight of 420.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,19R)-15-oxo-16-prop-2-enyl-3,13,16-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8,14(18)-pentaen-19-yl]benzonitrile is sourced from PubChem (CID 71500513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).