14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

C41H47N11O2 — CID 24800005

IUPAC14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESCN(C)CCn1nc2c3c(c(NCCCN(C)CCCNc4ccc5c6c(nn5CCN(C)C)-c5cnccc5C(=O)c46)ccc31)C(=O)c1ccncc1-2
InChIInChI=1S/C41H47N11O2/c1-48(2)20-22-51-32-10-8-30(34-36(32)38(46-51)28-24-42-16-12-26(28)40(34)53)44-14-6-18-50(5)19-7-15-45-31-9-11-33-37-35(31)41(54)27-13-17-43-25-29(27)39(37)47-52(33)23-21-49(3)4/h8-13,16-17,24-25,44-45H,6-7,14-15,18-23H2,1-5H3
InChIKeyDORQTPFPSBHTJN-UHFFFAOYSA-N
MW725.90 g/mol
LogP4.96
Rot. Bonds16

About 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one (PubChem CID 24800005) has the molecular formula C41H47N11O2 and a molecular weight of 725.90 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
PubChem CID24800005
Molecular FormulaC41H47N11O2
Molecular Weight725.90 g/mol
Exact Mass725.39
IUPAC Name14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
SMILESCN(C)CCn1nc2c3c(c(NCCCN(C)CCCNc4ccc5c6c(nn5CCN(C)C)-c5cnccc5C(=O)c46)ccc31)C(=O)c1ccncc1-2
InChIInChI=1S/C41H47N11O2/c1-48(2)20-22-51-32-10-8-30(34-36(32)38(46-51)28-24-42-16-12-26(28)40(34)53)44-14-6-18-50(5)19-7-15-45-31-9-11-33-37-35(31)41(54)27-13-17-43-25-29(27)39(37)47-52(33)23-21-49(3)4/h8-13,16-17,24-25,44-45H,6-7,14-15,18-23H2,1-5H3
InChIKeyDORQTPFPSBHTJN-UHFFFAOYSA-N
XLogP4.96
TPSA129.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one (CID 24800005) is 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one is CN(C)CCn1nc2c3c(c(NCCCN(C)CCCNc4ccc5c6c(nn5CCN(C)C)-c5cnccc5C(=O)c46)ccc31)C(=O)c1ccncc1-2.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
The InChIKey is DORQTPFPSBHTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N11O2/c1-48(2)20-22-51-32-10-8-30(34-36(32)38(46-51)28-24-42-16-12-26(28)40(34)53)44-14-6-18-50(5)19-7-15-45-31-9-11-33-37-35(31)41(54)27-13-17-43-25-29(27)39(37)47-52(33)23-21-49(3)4/h8-13,16-17,24-25,44-45H,6-7,14-15,18-23H2,1-5H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one?
14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one has a molecular weight of 725.90 g/mol, XLogP of 4.96, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-10-[3-[3-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 24800005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).