4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

C23H23N5O2 — CID 42646706

IUPAC4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
SMILESCOc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cc1
InChIInChI=1S/C23H23N5O2/c1-28-11-23(12-28)10-25-22(29)17-16-8-5-14-9-24-21(13-3-6-15(30-2)7-4-13)27-18(14)19(16)26-20(17)23/h3-4,6-7,9,26H,5,8,10-12H2,1-2H3,(H,25,29)
InChIKeyJVYQTNRDLDLKCV-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.17
Rot. Bonds2

About 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (PubChem CID 42646706) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
PubChem CID42646706
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
SMILESCOc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cc1
InChIInChI=1S/C23H23N5O2/c1-28-11-23(12-28)10-25-22(29)17-16-8-5-14-9-24-21(13-3-6-15(30-2)7-4-13)27-18(14)19(16)26-20(17)23/h3-4,6-7,9,26H,5,8,10-12H2,1-2H3,(H,25,29)
InChIKeyJVYQTNRDLDLKCV-UHFFFAOYSA-N
XLogP2.17
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one with MolForge

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Related Compounds

2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 156621361
2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166626802
4-(4-Methoxyphenyl)spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
CID 42646194
4-(4-Methoxyphenyl)spiro[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 42646445
8-[(4-Methoxybenzyl)amino]-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 45141800
(7R)-2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54580533
(7S)-2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54583503
2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54585794
1'-Methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56666416
4-(3-Fluorophenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56669833
4-(4-Methoxyphenyl)spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 56673317
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-15,3'-azetidine]-12-one
CID 56676655

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The IUPAC name of 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (CID 42646706) is 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is COc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The InChIKey is JVYQTNRDLDLKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-28-11-23(12-28)10-25-22(29)17-16-8-5-14-9-24-21(13-3-6-15(30-2)7-4-13)27-18(14)19(16)26-20(17)23/h3-4,6-7,9,26H,5,8,10-12H2,1-2H3,(H,25,29).
What are the key properties of 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one has a molecular weight of 401.47 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1'-methylspiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is sourced from PubChem (CID 42646706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).