10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

C33H27N7O2 — CID 10030537

IUPAC10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESCN(CCNc1ccc2ncn3c4ccccc4c(=O)c1c23)CCNc1ccc2ncn3c4ccccc4c(=O)c1c23
InChIInChI=1S/C33H27N7O2/c1-38(16-14-34-22-10-12-24-30-28(22)32(41)20-6-2-4-8-26(20)39(30)18-36-24)17-15-35-23-11-13-25-31-29(23)33(42)21-7-3-5-9-27(21)40(31)19-37-25/h2-13,18-19,34-35H,14-17H2,1H3
InChIKeyHAWXDNUKMOLILE-UHFFFAOYSA-N
MW553.63 g/mol
LogP4.65
Rot. Bonds8

About 10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (PubChem CID 10030537) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-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-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
PubChem CID10030537
Molecular FormulaC33H27N7O2
Molecular Weight553.63 g/mol
Exact Mass553.22
IUPAC Name10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESCN(CCNc1ccc2ncn3c4ccccc4c(=O)c1c23)CCNc1ccc2ncn3c4ccccc4c(=O)c1c23
InChIInChI=1S/C33H27N7O2/c1-38(16-14-34-22-10-12-24-30-28(22)32(41)20-6-2-4-8-26(20)39(30)18-36-24)17-15-35-23-11-13-25-31-29(23)33(42)21-7-3-5-9-27(21)40(31)19-37-25/h2-13,18-19,34-35H,14-17H2,1H3
InChIKeyHAWXDNUKMOLILE-UHFFFAOYSA-N
XLogP4.65
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-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-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (CID 10030537) is 10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-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-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-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-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is CN(CCNc1ccc2ncn3c4ccccc4c(=O)c1c23)CCNc1ccc2ncn3c4ccccc4c(=O)c1c23.
What is the InChIKey of 10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-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 HAWXDNUKMOLILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O2/c1-38(16-14-34-22-10-12-24-30-28(22)32(41)20-6-2-4-8-26(20)39(30)18-36-24)17-15-35-23-11-13-25-31-29(23)33(42)21-7-3-5-9-27(21)40(31)19-37-25/h2-13,18-19,34-35H,14-17H2,1H3.
What are the key properties of 10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-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 553.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[methyl-[2-[(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]ethyl]amino]ethylamino]-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 10030537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).