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

C24H24N4O2 — CID 56683316

IUPAC4-(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
SMILESCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(C3)CN(C)C2)cc1
InChIInChI=1S/C24H24N4O2/c1-28-12-24(13-28)10-20-21(23(29)27-24)17-8-5-15-11-25-19(9-18(15)22(17)26-20)14-3-6-16(30-2)7-4-14/h3-4,6-7,9,11,26H,5,8,10,12-13H2,1-2H3,(H,27,29)
InChIKeyPCOZFCUKHHNFQO-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.82
Rot. Bonds2

About 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

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 (PubChem CID 56683316) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID56683316
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name4-(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
SMILESCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(C3)CN(C)C2)cc1
InChIInChI=1S/C24H24N4O2/c1-28-12-24(13-28)10-20-21(23(29)27-24)17-8-5-15-11-25-19(9-18(15)22(17)26-20)14-3-6-16(30-2)7-4-14/h3-4,6-7,9,11,26H,5,8,10,12-13H2,1-2H3,(H,27,29)
InChIKeyPCOZFCUKHHNFQO-UHFFFAOYSA-N
XLogP2.82
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-(4-methylpiperazin-1-yl)-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzonitrile
CID 59558449
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
ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
CID 59558357
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
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
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
4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
CID 162164131
CID 59558620
CID 59558620
N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)phenyl]prop-2-enamide
CID 86300751
tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
CID 160551578
2-[(1-aminocyclopropyl)methyl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683261
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(C3)CN(C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is PCOZFCUKHHNFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-28-12-24(13-28)10-20-21(23(29)27-24)17-8-5-15-11-25-19(9-18(15)22(17)26-20)14-3-6-16(30-2)7-4-14/h3-4,6-7,9,11,26H,5,8,10,12-13H2,1-2H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 400.48 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56683316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).