3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C25H20N4O2 — CID 10811419

IUPAC3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCC(C)=NN1C(=O)c2c(c3c4ccccc4n(C)c3c3c2c2ccccc2n3C)C1=O
InChIInChI=1S/C25H20N4O2/c1-13(2)26-29-24(30)20-18-14-9-5-7-11-16(14)27(3)22(18)23-19(21(20)25(29)31)15-10-6-8-12-17(15)28(23)4/h5-12H,1-4H3
InChIKeyPGKKCMBSJQBKOU-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.97
Rot. Bonds1

About 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 10811419) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID10811419
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESCC(C)=NN1C(=O)c2c(c3c4ccccc4n(C)c3c3c2c2ccccc2n3C)C1=O
InChIInChI=1S/C25H20N4O2/c1-13(2)26-29-24(30)20-18-14-9-5-7-11-16(14)27(3)22(18)23-19(21(20)25(29)31)15-10-6-8-12-17(15)28(23)4/h5-12H,1-4H3
InChIKeyPGKKCMBSJQBKOU-UHFFFAOYSA-N
XLogP4.97
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 10811419) is 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is CC(C)=NN1C(=O)c2c(c3c4ccccc4n(C)c3c3c2c2ccccc2n3C)C1=O.
What is the InChIKey of 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is PGKKCMBSJQBKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-13(2)26-29-24(30)20-18-14-9-5-7-11-16(14)27(3)22(18)23-19(21(20)25(29)31)15-10-6-8-12-17(15)28(23)4/h5-12H,1-4H3.
What are the key properties of 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 408.46 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,23-dimethyl-13-(propan-2-ylideneamino)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 10811419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).