methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate

C27H29N3O4 — CID 123397230

IUPACmethyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
SMILESCOC(=O)CCCn1c(O)c2n(c1=O)Cc1c(c3ccccc3n1CCCc1ccccc1)C2
InChIInChI=1S/C27H29N3O4/c1-34-25(31)14-8-16-29-26(32)23-17-21-20-12-5-6-13-22(20)28(24(21)18-30(23)27(29)33)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,32H,7-8,11,14-18H2,1H3
InChIKeyYAYHXMQXICROQG-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.85
Rot. Bonds8

About methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate

methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate (PubChem CID 123397230) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
PubChem CID123397230
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namemethyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
SMILESCOC(=O)CCCn1c(O)c2n(c1=O)Cc1c(c3ccccc3n1CCCc1ccccc1)C2
InChIInChI=1S/C27H29N3O4/c1-34-25(31)14-8-16-29-26(32)23-17-21-20-12-5-6-13-22(20)28(24(21)18-30(23)27(29)33)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,32H,7-8,11,14-18H2,1H3
InChIKeyYAYHXMQXICROQG-UHFFFAOYSA-N
XLogP3.85
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate with MolForge

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Related Compounds

tert-butyl 4-[14-hydroxy-8-[(6-methoxy-3-pyridinyl)methyl]-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate
CID 123611636
methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate
CID 175679386
9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 66587884
dimethyl 9-ethyl-1-methyl-4,10-dihydroindolizino[6,7-b]indole-2,3-dicarboxylate
CID 71574639
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
2-benzyl-3-methyl-5-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759302
methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate
CID 7201872
5-[2,4-dioxo-1-[2-oxo-2-(3-phenylpropylamino)ethyl]quinazolin-3-yl]-N-propan-2-ylpentanamide
CID 27371259
sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate
CID 140518361
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058
methyl 5-[4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-yl]pentanoate
CID 102098915
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate?
The IUPAC name of methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate (CID 123397230) is methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate.
What is the SMILES notation for methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate?
The canonical SMILES for methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate is COC(=O)CCCn1c(O)c2n(c1=O)Cc1c(c3ccccc3n1CCCc1ccccc1)C2.
What is the InChIKey of methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate?
The InChIKey is YAYHXMQXICROQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-34-25(31)14-8-16-29-26(32)23-17-21-20-12-5-6-13-22(20)28(24(21)18-30(23)27(29)33)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,32H,7-8,11,14-18H2,1H3.
What are the key properties of methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate?
methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate has a molecular weight of 459.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[14-hydroxy-12-oxo-8-(3-phenylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-13-yl]butanoate is sourced from PubChem (CID 123397230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).