phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate

C29H24N2O4 — CID 167025995

IUPACphenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
SMILESO=C(CCC1(CCC(=O)Oc2ccccc2)c2cccnc2-c2ncccc21)Oc1ccccc1
InChIInChI=1S/C29H24N2O4/c32-25(34-21-9-3-1-4-10-21)15-17-29(18-16-26(33)35-22-11-5-2-6-12-22)23-13-7-19-30-27(23)28-24(29)14-8-20-31-28/h1-14,19-20H,15-18H2
InChIKeyKSQZUFGHJOOBCS-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.51
Rot. Bonds8

About phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate

phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate (PubChem CID 167025995) has the molecular formula C29H24N2O4 and a molecular weight of 464.52 g/mol. Its IUPAC name is phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate.

Molecular Properties

Compound Namephenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
PubChem CID167025995
Molecular FormulaC29H24N2O4
Molecular Weight464.52 g/mol
Exact Mass464.17
IUPAC Namephenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
SMILESO=C(CCC1(CCC(=O)Oc2ccccc2)c2cccnc2-c2ncccc21)Oc1ccccc1
InChIInChI=1S/C29H24N2O4/c32-25(34-21-9-3-1-4-10-21)15-17-29(18-16-26(33)35-22-11-5-2-6-12-22)23-13-7-19-30-27(23)28-24(29)14-8-20-31-28/h1-14,19-20H,15-18H2
InChIKeyKSQZUFGHJOOBCS-UHFFFAOYSA-N
XLogP5.51
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate with MolForge

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Related Compounds

phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate
CID 164705527
phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]propanoate
CID 167025784
phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate
CID 167025776
phenyl 2-methyl-3-[8-[[8-(2-phenylpropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
CID 164705450
phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate
CID 118345022
diphenyl nonanedioate
CID 18428919
tris(3-oxo-3-phenoxypropyl)stannanylium chloride
CID 23330179
phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163839127
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl butanoate
CID 20354
phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate
CID 167025997
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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate?
The IUPAC name of phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate (CID 167025995) is phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate.
What is the SMILES notation for phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate?
The canonical SMILES for phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate is O=C(CCC1(CCC(=O)Oc2ccccc2)c2cccnc2-c2ncccc21)Oc1ccccc1.
What is the InChIKey of phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate?
The InChIKey is KSQZUFGHJOOBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4/c32-25(34-21-9-3-1-4-10-21)15-17-29(18-16-26(33)35-22-11-5-2-6-12-22)23-13-7-19-30-27(23)28-24(29)14-8-20-31-28/h1-14,19-20H,15-18H2.
What are the key properties of phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate?
phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate has a molecular weight of 464.52 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate is sourced from PubChem (CID 167025995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).