5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione

C36H35N7O3 — CID 10282479

IUPAC5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione
SMILESNc1cc2c3c(cccc3c1)C(=O)N(CCCN1CCN(CCCNc3ccc4ncn5c6ccccc6c(=O)c3c45)CC1)C2=O
InChIInChI=1S/C36H35N7O3/c37-24-20-23-6-3-8-26-31(23)27(21-24)36(46)42(35(26)45)15-5-14-41-18-16-40(17-19-41)13-4-12-38-28-10-11-29-33-32(28)34(44)25-7-1-2-9-30(25)43(33)22-39-29/h1-3,6-11,20-22,38H,4-5,12-19,37H2
InChIKeyKVIKWNHVXMHHHO-UHFFFAOYSA-N
MW613.72 g/mol
LogP4.28
Rot. Bonds9

About 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione

5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 10282479) has the molecular formula C36H35N7O3 and a molecular weight of 613.72 g/mol. Its IUPAC name is 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID10282479
Molecular FormulaC36H35N7O3
Molecular Weight613.72 g/mol
Exact Mass613.28
IUPAC Name5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione
SMILESNc1cc2c3c(cccc3c1)C(=O)N(CCCN1CCN(CCCNc3ccc4ncn5c6ccccc6c(=O)c3c45)CC1)C2=O
InChIInChI=1S/C36H35N7O3/c37-24-20-23-6-3-8-26-31(23)27(21-24)36(46)42(35(26)45)15-5-14-41-18-16-40(17-19-41)13-4-12-38-28-10-11-29-33-32(28)34(44)25-7-1-2-9-30(25)43(33)22-39-29/h1-3,6-11,20-22,38H,4-5,12-19,37H2
InChIKeyKVIKWNHVXMHHHO-UHFFFAOYSA-N
XLogP4.28
TPSA116.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[3-[(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]propyl]piperazin-1-yl]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-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione (CID 10282479) is 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione is Nc1cc2c3c(cccc3c1)C(=O)N(CCCN1CCN(CCCNc3ccc4ncn5c6ccccc6c(=O)c3c45)CC1)C2=O.
What is the InChIKey of 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is KVIKWNHVXMHHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O3/c37-24-20-23-6-3-8-26-31(23)27(21-24)36(46)42(35(26)45)15-5-14-41-18-16-40(17-19-41)13-4-12-38-28-10-11-29-33-32(28)34(44)25-7-1-2-9-30(25)43(33)22-39-29/h1-3,6-11,20-22,38H,4-5,12-19,37H2.
What are the key properties of 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione?
5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 613.72 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-[4-[3-[(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]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 10282479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).