(3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone

C25H29N5O4 — CID 121370856

IUPAC(3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone
SMILESCC1COc2cc3c(cc2O1)-n1c(-c2cn(C)cn2)nc(C(=O)N2CCOCC2(C)C)c1CC3
InChIInChI=1S/C25H29N5O4/c1-15-12-33-20-9-16-5-6-18-22(24(31)29-7-8-32-13-25(29,2)3)27-23(17-11-28(4)14-26-17)30(18)19(16)10-21(20)34-15/h9-11,14-15H,5-8,12-13H2,1-4H3
InChIKeyWFXSFUYGDGMYTN-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.78
Rot. Bonds2

About (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone

(3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone (PubChem CID 121370856) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone
PubChem CID121370856
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name(3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone
SMILESCC1COc2cc3c(cc2O1)-n1c(-c2cn(C)cn2)nc(C(=O)N2CCOCC2(C)C)c1CC3
InChIInChI=1S/C25H29N5O4/c1-15-12-33-20-9-16-5-6-18-22(24(31)29-7-8-32-13-25(29,2)3)27-23(17-11-28(4)14-26-17)30(18)19(16)10-21(20)34-15/h9-11,14-15H,5-8,12-13H2,1-4H3
InChIKeyWFXSFUYGDGMYTN-UHFFFAOYSA-N
XLogP2.78
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone?
The IUPAC name of (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone (CID 121370856) is (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone.
What is the SMILES notation for (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone?
The canonical SMILES for (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone is CC1COc2cc3c(cc2O1)-n1c(-c2cn(C)cn2)nc(C(=O)N2CCOCC2(C)C)c1CC3.
What is the InChIKey of (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone?
The InChIKey is WFXSFUYGDGMYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15-12-33-20-9-16-5-6-18-22(24(31)29-7-8-32-13-25(29,2)3)27-23(17-11-28(4)14-26-17)30(18)19(16)10-21(20)34-15/h9-11,14-15H,5-8,12-13H2,1-4H3.
What are the key properties of (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone?
(3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone has a molecular weight of 463.54 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylmorpholin-4-yl)-[6-methyl-12-(1-methylimidazol-4-yl)-4,7-dioxa-11,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14-pentaen-14-yl]methanone is sourced from PubChem (CID 121370856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).