14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

C22H27N7O4 — CID 123926016

IUPAC14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCOc1cc(Nc2ncc3c(n2)N(C)COCCOCC(=O)N3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H27N7O4/c1-15-11-29(13-24-15)17-6-5-16(9-19(17)31-4)25-22-23-10-18-21(26-22)27(2)14-33-8-7-32-12-20(30)28(18)3/h5-6,9-11,13H,7-8,12,14H2,1-4H3,(H,23,25,26)
InChIKeyKJNMXELEVUHVLI-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.13
Rot. Bonds4

About 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (PubChem CID 123926016) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.

Molecular Properties

Compound Name14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
PubChem CID123926016
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCOc1cc(Nc2ncc3c(n2)N(C)COCCOCC(=O)N3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H27N7O4/c1-15-11-29(13-24-15)17-6-5-16(9-19(17)31-4)25-22-23-10-18-21(26-22)27(2)14-33-8-7-32-12-20(30)28(18)3/h5-6,9-11,13H,7-8,12,14H2,1-4H3,(H,23,25,26)
InChIKeyKJNMXELEVUHVLI-UHFFFAOYSA-N
XLogP2.13
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one with MolForge

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Related Compounds

benzene;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
CID 144890338
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-6-methylidene-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-amine
CID 118011296
7-(methoxymethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123144528
7-cyclobutyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123965914
7-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238186
(7R)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-(phenoxymethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246283
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-(4-methoxy-2-methylphenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238059
(6aR)-4-ethyl-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-methyl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 138652397
7-(4-fluoro-4-methylcyclohexyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144890397
8-(2-cyclopropyl-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118051900
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144841197

Frequently Asked Questions

What is the IUPAC name of 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The IUPAC name of 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (CID 123926016) is 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.
What is the SMILES notation for 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The canonical SMILES for 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is COc1cc(Nc2ncc3c(n2)N(C)COCCOCC(=O)N3C)ccc1-n1cnc(C)c1.
What is the InChIKey of 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The InChIKey is KJNMXELEVUHVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-15-11-29(13-24-15)17-6-5-16(9-19(17)31-4)25-22-23-10-18-21(26-22)27(2)14-33-8-7-32-12-20(30)28(18)3/h5-6,9-11,13H,7-8,12,14H2,1-4H3,(H,23,25,26).
What are the key properties of 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one has a molecular weight of 453.50 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2,10-dimethyl-4,7-dioxa-2,10,13,15-tetrazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is sourced from PubChem (CID 123926016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).