12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C27H24N4O3 — CID 44815033

IUPAC12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)o2)c1
InChIInChI=1S/C27H24N4O3/c1-15-8-7-9-17(14-15)23-21-24(29(3)27(33)30(4)26(21)32)25-22(20-13-12-16(2)34-20)28-18-10-5-6-11-19(18)31(23)25/h5-14,22,28H,1-4H3
InChIKeyYUZFYYLAJSNHDK-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.42
Rot. Bonds2

About 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 44815033) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID44815033
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)o2)c1
InChIInChI=1S/C27H24N4O3/c1-15-8-7-9-17(14-15)23-21-24(29(3)27(33)30(4)26(21)32)25-22(20-13-12-16(2)34-20)28-18-10-5-6-11-19(18)31(23)25/h5-14,22,28H,1-4H3
InChIKeyYUZFYYLAJSNHDK-UHFFFAOYSA-N
XLogP4.42
TPSA74.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 44815033) is 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)o2)c1.
What is the InChIKey of 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is YUZFYYLAJSNHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-15-8-7-9-17(14-15)23-21-24(29(3)27(33)30(4)26(21)32)25-22(20-13-12-16(2)34-20)28-18-10-5-6-11-19(18)31(23)25/h5-14,22,28H,1-4H3.
What are the key properties of 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 452.51 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 44815033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).