4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one

C22H21N5O2 — CID 42645947

IUPAC4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one
SMILESCOc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CNC2)C3)cc1
InChIInChI=1S/C22H21N5O2/c1-29-15-5-2-13(3-6-15)18-8-17-14(9-24-18)4-7-16-19(17)26-27-12-22(10-23-11-22)25-21(28)20(16)27/h2-3,5-6,8-9,23H,4,7,10-12H2,1H3,(H,25,28)
InChIKeyQGSQVDFRVGDZDB-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.80
Rot. Bonds2

About 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one

4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one (PubChem CID 42645947) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one
PubChem CID42645947
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one
SMILESCOc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CNC2)C3)cc1
InChIInChI=1S/C22H21N5O2/c1-29-15-5-2-13(3-6-15)18-8-17-14(9-24-18)4-7-16-19(17)26-27-12-22(10-23-11-22)25-21(28)20(16)27/h2-3,5-6,8-9,23H,4,7,10-12H2,1H3,(H,25,28)
InChIKeyQGSQVDFRVGDZDB-UHFFFAOYSA-N
XLogP1.80
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one with MolForge

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Related Compounds

tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one
CID 160649667
4-(4-methoxyphenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 56683316
4-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-13-[2-hydroxy-2-methyl-4-[4-(12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-4-yl)phenyl]butyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
CID 143745792
17-methyl-4-pyridin-4-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 59558361
4-(4-methoxyphenyl)-1',17-dimethylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 143745777
9-methoxy-2-phenyl-5,6-dihydrobenzo[f]isoquinoline
CID 102237047
2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683261
2-[3-(1-aminocyclopropyl)-1-methylazetidin-3-yl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682664
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(4-methoxyphenyl)-1-methyl-4,5-dihydropyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66681862
1'-methyl-4-(4-propylphenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 166461534
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 158742258
CID 11420730
CID 11420730

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one?
The IUPAC name of 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one (CID 42645947) is 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one.
What is the SMILES notation for 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one?
The canonical SMILES for 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one is COc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CNC2)C3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one?
The InChIKey is QGSQVDFRVGDZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-29-15-5-2-13(3-6-15)18-8-17-14(9-24-18)4-7-16-19(17)26-27-12-22(10-23-11-22)25-21(28)20(16)27/h2-3,5-6,8-9,23H,4,7,10-12H2,1H3,(H,25,28).
What are the key properties of 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one?
4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one has a molecular weight of 387.44 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one is sourced from PubChem (CID 42645947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).