4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide

C25H25N5O2 — CID 10180912

IUPAC4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2nc3ccc4c(OCCCC#N)cccc4c3nc12
InChIInChI=1S/C25H25N5O2/c1-30(2)15-14-27-25(31)19-8-5-9-20-24(19)29-23-18-7-6-10-22(32-16-4-3-13-26)17(18)11-12-21(23)28-20/h5-12H,3-4,14-16H2,1-2H3,(H,27,31)
InChIKeyGZNMKFHFTAPNCH-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.91
Rot. Bonds8

About 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide

4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide (PubChem CID 10180912) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide.

Molecular Properties

Compound Name4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
PubChem CID10180912
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2nc3ccc4c(OCCCC#N)cccc4c3nc12
InChIInChI=1S/C25H25N5O2/c1-30(2)15-14-27-25(31)19-8-5-9-20-24(19)29-23-18-7-6-10-22(32-16-4-3-13-26)17(18)11-12-21(23)28-20/h5-12H,3-4,14-16H2,1-2H3,(H,27,31)
InChIKeyGZNMKFHFTAPNCH-UHFFFAOYSA-N
XLogP3.91
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The IUPAC name of 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide (CID 10180912) is 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide.
What is the SMILES notation for 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The canonical SMILES for 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide is CN(C)CCNC(=O)c1cccc2nc3ccc4c(OCCCC#N)cccc4c3nc12.
What is the InChIKey of 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The InChIKey is GZNMKFHFTAPNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-30(2)15-14-27-25(31)19-8-5-9-20-24(19)29-23-18-7-6-10-22(32-16-4-3-13-26)17(18)11-12-21(23)28-20/h5-12H,3-4,14-16H2,1-2H3,(H,27,31).
What are the key properties of 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanopropoxy)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide is sourced from PubChem (CID 10180912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).