2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione

C37H35N7O6 — CID 23655291

IUPAC2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)c(=O)c1c(NCCCN3CCN(CCCN4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)CC3)ccc3ncn2c31
InChIInChI=1S/C37H35N7O6/c1-50-23-7-11-30-27(21-23)35(45)33-28(9-10-29-34(33)43(30)22-39-29)38-13-3-14-40-17-19-41(20-18-40)15-4-16-42-36(46)25-6-2-5-24-31(44(48)49)12-8-26(32(24)25)37(42)47/h2,5-12,21-22,38H,3-4,13-20H2,1H3
InChIKeyNYURWJREYHDCJX-UHFFFAOYSA-N
MW673.73 g/mol
LogP4.61
Rot. Bonds11

About 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 23655291) has the molecular formula C37H35N7O6 and a molecular weight of 673.73 g/mol. Its IUPAC name is 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID23655291
Molecular FormulaC37H35N7O6
Molecular Weight673.73 g/mol
Exact Mass673.26
IUPAC Name2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)c(=O)c1c(NCCCN3CCN(CCCN4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)CC3)ccc3ncn2c31
InChIInChI=1S/C37H35N7O6/c1-50-23-7-11-30-27(21-23)35(45)33-28(9-10-29-34(33)43(30)22-39-29)38-13-3-14-40-17-19-41(20-18-40)15-4-16-42-36(46)25-6-2-5-24-31(44(48)49)12-8-26(32(24)25)37(42)47/h2,5-12,21-22,38H,3-4,13-20H2,1H3
InChIKeyNYURWJREYHDCJX-UHFFFAOYSA-N
XLogP4.61
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.73
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 23655291) is 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione is COc1ccc2c(c1)c(=O)c1c(NCCCN3CCN(CCCN4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)CC3)ccc3ncn2c31.
What is the InChIKey of 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is NYURWJREYHDCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O6/c1-50-23-7-11-30-27(21-23)35(45)33-28(9-10-29-34(33)43(30)22-39-29)38-13-3-14-40-17-19-41(20-18-40)15-4-16-42-36(46)25-6-2-5-24-31(44(48)49)12-8-26(32(24)25)37(42)47/h2,5-12,21-22,38H,3-4,13-20H2,1H3.
What are the key properties of 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 673.73 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[(5-methoxy-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 23655291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).