6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione

C28H29N5O2 — CID 89343177

IUPAC6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCN(C)c1cccc(N(C)CCN2C(=O)c3cccc4c(-n5ccnc5)ccc(c34)C2=O)c1
InChIInChI=1S/C28H29N5O2/c1-4-14-30(2)20-7-5-8-21(18-20)31(3)16-17-33-27(34)23-10-6-9-22-25(32-15-13-29-19-32)12-11-24(26(22)23)28(33)35/h5-13,15,18-19H,4,14,16-17H2,1-3H3
InChIKeyJAQPRXFKSMUXHU-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.60
Rot. Bonds8

About 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione

6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 89343177) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID89343177
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCN(C)c1cccc(N(C)CCN2C(=O)c3cccc4c(-n5ccnc5)ccc(c34)C2=O)c1
InChIInChI=1S/C28H29N5O2/c1-4-14-30(2)20-7-5-8-21(18-20)31(3)16-17-33-27(34)23-10-6-9-22-25(32-15-13-29-19-32)12-11-24(26(22)23)28(33)35/h5-13,15,18-19H,4,14,16-17H2,1-3H3
InChIKeyJAQPRXFKSMUXHU-UHFFFAOYSA-N
XLogP4.60
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 137700779
2-[2-(6-Methyl-3-phenylimidazo[4,5-b]pyridin-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 155527562
N-[1-(3H-Imidazol-4-ylmethyl)-4-(naphthalene-1-carbonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-8-yl]-benzamide
CID 10601507
N-[2-(Diethylamino)ethyl]-4-(1H-imidazol-1-yl)-N-(1naphthalenyl)benzamide
CID 14664362
N-(4-Cyano-3-naphthalen-1-yl-phenyl)-N-(3-methyl-3H-imidazol-4-ylmethyl)-benzamide
CID 44278240
N-(diaminomethylidene)-4-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269539
N-(2-imidazol-1-ylethyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 90644340
2-(3-(1H-imidazol-1-yl)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2850555
3-(4-Imidazol-1-yl-butyl)-6-methyl-1H-quinazoline-2,4-dione
CID 13952798
3-(5-Imidazol-1-yl-pentyl)-6-methyl-1H-quinazoline-2,4-dione
CID 13952799
[(S)-4-(3-Benzyl-3H-imidazol-4-ylmethyl)-3-butyl-piperazin-1-yl]-naphthalen-1-yl-methanone
CID 15390963
4-[[3-[(2-amino-4-phenylphenyl)methyl]imidazol-4-yl]methylamino]-N-methyl-2-phenylbenzamide
CID 44157366

Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione (CID 89343177) is 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione is CCCN(C)c1cccc(N(C)CCN2C(=O)c3cccc4c(-n5ccnc5)ccc(c34)C2=O)c1.
What is the InChIKey of 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is JAQPRXFKSMUXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-4-14-30(2)20-7-5-8-21(18-20)31(3)16-17-33-27(34)23-10-6-9-22-25(32-15-13-29-19-32)12-11-24(26(22)23)28(33)35/h5-13,15,18-19H,4,14,16-17H2,1-3H3.
What are the key properties of 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione?
6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 467.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 89343177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).