5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione

C33H30N6O3 — CID 10166409

IUPAC5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(CCCNCCCN1C(=O)c2cccc3cc(N)cc(c23)C1=O)c1ccc2ncn3c4ccccc4c(=O)c1c23
InChIInChI=1S/C33H30N6O3/c1-37(27-12-11-25-30-29(27)31(40)22-8-2-3-10-26(22)39(30)19-36-25)15-5-13-35-14-6-16-38-32(41)23-9-4-7-20-17-21(34)18-24(28(20)23)33(38)42/h2-4,7-12,17-19,35H,5-6,13-16,34H2,1H3
InChIKeyVSZZBOYXMCZAND-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.28
Rot. Bonds9

About 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione

5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 10166409) has the molecular formula C33H30N6O3 and a molecular weight of 558.64 g/mol. Its IUPAC name is 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID10166409
Molecular FormulaC33H30N6O3
Molecular Weight558.64 g/mol
Exact Mass558.24
IUPAC Name5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(CCCNCCCN1C(=O)c2cccc3cc(N)cc(c23)C1=O)c1ccc2ncn3c4ccccc4c(=O)c1c23
InChIInChI=1S/C33H30N6O3/c1-37(27-12-11-25-30-29(27)31(40)22-8-2-3-10-26(22)39(30)19-36-25)15-5-13-35-14-6-16-38-32(41)23-9-4-7-20-17-21(34)18-24(28(20)23)33(38)42/h2-4,7-12,17-19,35H,5-6,13-16,34H2,1H3
InChIKeyVSZZBOYXMCZAND-UHFFFAOYSA-N
XLogP4.28
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 10166409) is 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione is CN(CCCNCCCN1C(=O)c2cccc3cc(N)cc(c23)C1=O)c1ccc2ncn3c4ccccc4c(=O)c1c23.
What is the InChIKey of 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VSZZBOYXMCZAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O3/c1-37(27-12-11-25-30-29(27)31(40)22-8-2-3-10-26(22)39(30)19-36-25)15-5-13-35-14-6-16-38-32(41)23-9-4-7-20-17-21(34)18-24(28(20)23)33(38)42/h2-4,7-12,17-19,35H,5-6,13-16,34H2,1H3.
What are the key properties of 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione?
5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 558.64 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-[3-[methyl-(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 10166409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).