(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

C27H27N3O — CID 71500511

IUPAC(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
SMILESC=CCN1CC2=C(C1=O)N1CCc3c([nH]c4ccccc34)[C@H]1C[C@@H]2c1ccc(C)cc1
InChIInChI=1S/C27H27N3O/c1-3-13-29-16-22-21(18-10-8-17(2)9-11-18)15-24-25-20(12-14-30(24)26(22)27(29)31)19-6-4-5-7-23(19)28-25/h3-11,21,24,28H,1,12-16H2,2H3/t21-,24-/m1/s1
InChIKeyVHLYUARGNZYQKL-ZJSXRUAMSA-N
MW409.53 g/mol
LogP4.85
Rot. Bonds3

About (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

(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 (PubChem CID 71500511) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71500511
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name(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
SMILESC=CCN1CC2=C(C1=O)N1CCc3c([nH]c4ccccc34)[C@H]1C[C@@H]2c1ccc(C)cc1
InChIInChI=1S/C27H27N3O/c1-3-13-29-16-22-21(18-10-8-17(2)9-11-18)15-24-25-20(12-14-30(24)26(22)27(29)31)19-6-4-5-7-23(19)28-25/h3-11,21,24,28H,1,12-16H2,2H3/t21-,24-/m1/s1
InChIKeyVHLYUARGNZYQKL-ZJSXRUAMSA-N
XLogP4.85
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(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
21-(4-methylphenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356147
2-[(Z)-1-trimethylsilylprop-1-enyl]-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 5388241
(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
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
16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 56967936
(1R,15S,19R,20S)-19-hydroxy-15-(methoxymethyl)-1,3,11,12,18,19,20,21-octahydroyohimban-14-one
CID 15837740
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328289
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC2=C(C1=O)N1CCc3c([nH]c4ccccc34)[C@H]1C[C@@H]2c1ccc(C)cc1.
What is the InChIKey of (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?
The InChIKey is VHLYUARGNZYQKL-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H27N3O/c1-3-13-29-16-22-21(18-10-8-17(2)9-11-18)15-24-25-20(12-14-30(24)26(22)27(29)31)19-6-4-5-7-23(19)28-25/h3-11,21,24,28H,1,12-16H2,2H3/t21-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.53 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71500511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).