2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione

C28H35N5O2 — CID 89343146

IUPAC2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCN(CCCN(C)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O)CC1CC1
InChIInChI=1S/C28H35N5O2/c1-3-13-31(19-21-8-9-21)15-5-14-30(2)17-18-33-27(34)23-7-4-6-22-25(32-16-12-29-20-32)11-10-24(26(22)23)28(33)35/h4,6-7,10-12,16,20-21H,3,5,8-9,13-15,17-19H2,1-2H3
InChIKeyBYYFWTCKPKIVIM-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.07
Rot. Bonds12

About 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione

2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 89343146) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID89343146
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCN(CCCN(C)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O)CC1CC1
InChIInChI=1S/C28H35N5O2/c1-3-13-31(19-21-8-9-21)15-5-14-30(2)17-18-33-27(34)23-7-4-6-22-25(32-16-12-29-20-32)11-10-24(26(22)23)28(33)35/h4,6-7,10-12,16,20-21H,3,5,8-9,13-15,17-19H2,1-2H3
InChIKeyBYYFWTCKPKIVIM-UHFFFAOYSA-N
XLogP4.07
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione (CID 89343146) is 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione is CCCN(CCCN(C)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O)CC1CC1.
What is the InChIKey of 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is BYYFWTCKPKIVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-3-13-31(19-21-8-9-21)15-5-14-30(2)17-18-33-27(34)23-7-4-6-22-25(32-16-12-29-20-32)11-10-24(26(22)23)28(33)35/h4,6-7,10-12,16,20-21H,3,5,8-9,13-15,17-19H2,1-2H3.
What are the key properties of 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 473.62 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 89343146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).