14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one

C36H33N7O4 — CID 160893782

IUPAC14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
SMILESCN(C)CCN1C(=O)c2c3ccccc3nc3c([N+](=O)[O-])ccc1c23.CN(C)CCN1C(=O)c2c3ccccc3nc3cccc1c23
InChIInChI=1S/C18H16N4O3.C18H17N3O/c1-20(2)9-10-21-13-7-8-14(22(24)25)17-16(13)15(18(21)23)11-5-3-4-6-12(11)19-17;1-20(2)10-11-21-15-9-5-8-14-17(15)16(18(21)22)12-6-3-4-7-13(12)19-14/h3-8H,9-10H2,1-2H3;3-9H,10-11H2,1-2H3
InChIKeySOPKYHGPUWGFOD-UHFFFAOYSA-N
MW627.71 g/mol
LogP5.73
Rot. Bonds7

About 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one

14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one (PubChem CID 160893782) has the molecular formula C36H33N7O4 and a molecular weight of 627.71 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
PubChem CID160893782
Molecular FormulaC36H33N7O4
Molecular Weight627.71 g/mol
Exact Mass627.26
IUPAC Name14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
SMILESCN(C)CCN1C(=O)c2c3ccccc3nc3c([N+](=O)[O-])ccc1c23.CN(C)CCN1C(=O)c2c3ccccc3nc3cccc1c23
InChIInChI=1S/C18H16N4O3.C18H17N3O/c1-20(2)9-10-21-13-7-8-14(22(24)25)17-16(13)15(18(21)23)11-5-3-4-6-12(11)19-17;1-20(2)10-11-21-15-9-5-8-14-17(15)16(18(21)22)12-6-3-4-7-13(12)19-14/h3-8H,9-10H2,1-2H3;3-9H,10-11H2,1-2H3
InChIKeySOPKYHGPUWGFOD-UHFFFAOYSA-N
XLogP5.73
TPSA116.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-[2-(dimethylamino)ethyl]-4-methyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9(16),10,12-heptaen-15-one;ethane
CID 144908958
N,N-dimethyl-3-(10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-14-yl)propan-1-amine
CID 174930747
2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione
CID 21327568
N,N-dimethyl-3-(1-nitroacridin-9-yl)propan-1-amine
CID 102268628
N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
CID 54607240
14-(3,5-dimethylphenyl)-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
CID 139223995
10-(dimethylamino)-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10570585
(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
CID 131715565
10-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 11724386
2-[2-(diethylamino)ethyl]-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
CID 15154348
2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
CID 2876177
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929

Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one (CID 160893782) is 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one is CN(C)CCN1C(=O)c2c3ccccc3nc3c([N+](=O)[O-])ccc1c23.CN(C)CCN1C(=O)c2c3ccccc3nc3cccc1c23.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one?
The InChIKey is SOPKYHGPUWGFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3.C18H17N3O/c1-20(2)9-10-21-13-7-8-14(22(24)25)17-16(13)15(18(21)23)11-5-3-4-6-12(11)19-17;1-20(2)10-11-21-15-9-5-8-14-17(15)16(18(21)22)12-6-3-4-7-13(12)19-14/h3-8H,9-10H2,1-2H3;3-9H,10-11H2,1-2H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one?
14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one has a molecular weight of 627.71 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one is sourced from PubChem (CID 160893782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).