3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione

C27H23N3O2 — CID 11281613

IUPAC3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione
SMILESCN(C)CCn1c2ccccc2c2c3c(c4cc5ccccc5cc4c21)C(=O)N(C)C3=O
InChIInChI=1S/C27H23N3O2/c1-28(2)12-13-30-21-11-7-6-10-18(21)22-24-23(26(31)29(3)27(24)32)19-14-16-8-4-5-9-17(16)15-20(19)25(22)30/h4-11,14-15H,12-13H2,1-3H3
InChIKeyDNFBAHJBBYAYSA-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.89
Rot. Bonds3

About 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione

3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione (PubChem CID 11281613) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione
PubChem CID11281613
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione
SMILESCN(C)CCn1c2ccccc2c2c3c(c4cc5ccccc5cc4c21)C(=O)N(C)C3=O
InChIInChI=1S/C27H23N3O2/c1-28(2)12-13-30-21-11-7-6-10-18(21)22-24-23(26(31)29(3)27(24)32)19-14-16-8-4-5-9-17(16)15-20(19)25(22)30/h4-11,14-15H,12-13H2,1-3H3
InChIKeyDNFBAHJBBYAYSA-UHFFFAOYSA-N
XLogP4.89
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione (CID 11281613) is 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione is CN(C)CCn1c2ccccc2c2c3c(c4cc5ccccc5cc4c21)C(=O)N(C)C3=O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione?
The InChIKey is DNFBAHJBBYAYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-28(2)12-13-30-21-11-7-6-10-18(21)22-24-23(26(31)29(3)27(24)32)19-14-16-8-4-5-9-17(16)15-20(19)25(22)30/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione?
3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione has a molecular weight of 421.50 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-13-methyl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.018,23]tetracosa-1(24),2(10),4,6,8,11(15),16,18,20,22-decaene-12,14-dione is sourced from PubChem (CID 11281613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).