10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

C38H38ClN7O2 — CID 11308326

IUPAC10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5ncn6c7ccccc7c(=O)c4c56)CC3)c2c1
InChIInChI=1S/C38H38ClN7O2/c1-48-26-9-11-30-29(23-26)36(27-10-8-25(39)22-33(27)43-30)41-15-5-17-45-20-18-44(19-21-45)16-4-14-40-31-12-13-32-37-35(31)38(47)28-6-2-3-7-34(28)46(37)24-42-32/h2-3,6-13,22-24,40H,4-5,14-21H2,1H3,(H,41,43)
InChIKeyVXZGZOXNXOMADN-UHFFFAOYSA-N
MW660.22 g/mol
LogP6.72
Rot. Bonds11

About 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (PubChem CID 11308326) has the molecular formula C38H38ClN7O2 and a molecular weight of 660.22 g/mol. Its IUPAC name is 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one.

Molecular Properties

Compound Name10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
PubChem CID11308326
Molecular FormulaC38H38ClN7O2
Molecular Weight660.22 g/mol
Exact Mass659.28
IUPAC Name10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5ncn6c7ccccc7c(=O)c4c56)CC3)c2c1
InChIInChI=1S/C38H38ClN7O2/c1-48-26-9-11-30-29(23-26)36(27-10-8-25(39)22-33(27)43-30)41-15-5-17-45-20-18-44(19-21-45)16-4-14-40-31-12-13-32-37-35(31)38(47)28-6-2-3-7-34(28)46(37)24-42-32/h2-3,6-13,22-24,40H,4-5,14-21H2,1H3,(H,41,43)
InChIKeyVXZGZOXNXOMADN-UHFFFAOYSA-N
XLogP6.72
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.22
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The IUPAC name of 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (CID 11308326) is 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one.
What is the SMILES notation for 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The canonical SMILES for 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5ncn6c7ccccc7c(=O)c4c56)CC3)c2c1.
What is the InChIKey of 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The InChIKey is VXZGZOXNXOMADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClN7O2/c1-48-26-9-11-30-29(23-26)36(27-10-8-25(39)22-33(27)43-30)41-15-5-17-45-20-18-44(19-21-45)16-4-14-40-31-12-13-32-37-35(31)38(47)28-6-2-3-7-34(28)46(37)24-42-32/h2-3,6-13,22-24,40H,4-5,14-21H2,1H3,(H,41,43).
What are the key properties of 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one has a molecular weight of 660.22 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is sourced from PubChem (CID 11308326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).