3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile

C33H34N4O3 — CID 171153491

IUPAC3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCCOc3cccc(c3)[C@H]3CN(C(=O)C=Cc4ccccc4)C[C@@H]3NC(=O)C2)c1
InChIInChI=1S/C33H34N4O3/c34-20-26-10-6-11-27(18-26)21-36-16-4-5-17-40-29-13-7-12-28(19-29)30-22-37(23-31(30)35-32(38)24-36)33(39)15-14-25-8-2-1-3-9-25/h1-3,6-15,18-19,30-31H,4-5,16-17,21-24H2,(H,35,38)/t30-,31+/m1/s1
InChIKeyPIHSCXWQWYWNHJ-JSOSNVBQSA-N
MW534.66 g/mol
LogP4.36
Rot. Bonds4

About 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile

3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile (PubChem CID 171153491) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile
PubChem CID171153491
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCCOc3cccc(c3)[C@H]3CN(C(=O)C=Cc4ccccc4)C[C@@H]3NC(=O)C2)c1
InChIInChI=1S/C33H34N4O3/c34-20-26-10-6-11-27(18-26)21-36-16-4-5-17-40-29-13-7-12-28(19-29)30-22-37(23-31(30)35-32(38)24-36)33(39)15-14-25-8-2-1-3-9-25/h1-3,6-15,18-19,30-31H,4-5,16-17,21-24H2,(H,35,38)/t30-,31+/m1/s1
InChIKeyPIHSCXWQWYWNHJ-JSOSNVBQSA-N
XLogP4.36
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164693891
acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 166600249
(2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918704
(2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 171152150
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164695176
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 74875632
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
CID 155911519
3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 68917235
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile (CID 171153491) is 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCCCOc3cccc(c3)[C@H]3CN(C(=O)C=Cc4ccccc4)C[C@@H]3NC(=O)C2)c1.
What is the InChIKey of 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile?
The InChIKey is PIHSCXWQWYWNHJ-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H34N4O3/c34-20-26-10-6-11-27(18-26)21-36-16-4-5-17-40-29-13-7-12-28(19-29)30-22-37(23-31(30)35-32(38)24-36)33(39)15-14-25-8-2-1-3-9-25/h1-3,6-15,18-19,30-31H,4-5,16-17,21-24H2,(H,35,38)/t30-,31+/m1/s1.
What are the key properties of 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile?
3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile has a molecular weight of 534.66 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile is sourced from PubChem (CID 171153491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).