9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one

C39H44N8O2 — CID 142825622

IUPAC9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one
SMILESC=C(/C=N/C)Oc1c(NCCN(C)CCCN(C)CCNc2nc3ccccc3c3c2C(=O)c2cnccc2-3)nc2ccccc2c1CC
InChIInChI=1S/C39H44N8O2/c1-6-27-28-12-7-9-14-32(28)45-39(37(27)49-26(2)24-40-3)43-19-23-47(5)21-11-20-46(4)22-18-42-38-35-34(30-13-8-10-15-33(30)44-38)29-16-17-41-25-31(29)36(35)48/h7-10,12-17,24-25H,2,6,11,18-23H2,1,3-5H3,(H,42,44)(H,43,45)/b40-24+
InChIKeyKRLHTXPOBFCLHE-BKATUZMVSA-N
MW656.84 g/mol
LogP6.32
Rot. Bonds16

About 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one

9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one (PubChem CID 142825622) has the molecular formula C39H44N8O2 and a molecular weight of 656.84 g/mol. Its IUPAC name is 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one.

Molecular Properties

Compound Name9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one
PubChem CID142825622
Molecular FormulaC39H44N8O2
Molecular Weight656.84 g/mol
Exact Mass656.36
IUPAC Name9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one
SMILESC=C(/C=N/C)Oc1c(NCCN(C)CCCN(C)CCNc2nc3ccccc3c3c2C(=O)c2cnccc2-3)nc2ccccc2c1CC
InChIInChI=1S/C39H44N8O2/c1-6-27-28-12-7-9-14-32(28)45-39(37(27)49-26(2)24-40-3)43-19-23-47(5)21-11-20-46(4)22-18-42-38-35-34(30-13-8-10-15-33(30)44-38)29-16-17-41-25-31(29)36(35)48/h7-10,12-17,24-25H,2,6,11,18-23H2,1,3-5H3,(H,42,44)(H,43,45)/b40-24+
InChIKeyKRLHTXPOBFCLHE-BKATUZMVSA-N
XLogP6.32
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one with MolForge

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Related Compounds

5-methoxy-9-[2-[3-[2-[(5-methoxy-11-oxo-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one
CID 10055580
5-chloro-9-[2-[3-[2-[(5-chloro-11-oxo-8,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-9-yl)amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one
CID 10417414
9-[2-(dimethylamino)ethylamino]-5-methylsulfanyl-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-11-one
CID 23448035
[6-[2-(dimethylamino)ethylamino]-7-oxoindeno[2,1-c]quinolin-3-yl] 2,2-dimethylpropanoate
CID 22371660
5-[2-[methyl-[4-[(5-phenyl-1,3-thiazol-2-yl)methylamino]butyl]amino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066075
N',N'-dimethyl-N-(3-methylquinoxalin-2-yl)ethane-1,2-diamine
CID 18549044
9-[2-(dimethylamino)ethylamino]-11-nitroso-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-5-ol
CID 136627535
4-[2-(diethylamino)ethylamino]quinazoline-2-carboxylic acid
CID 62407799
N',N'-diethyl-N-(2-hydrazinylquinazolin-4-yl)propane-1,3-diamine
CID 80938208
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
CID 19811416
2,12,17-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
CID 122207278

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one?
The IUPAC name of 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one (CID 142825622) is 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one.
What is the SMILES notation for 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one?
The canonical SMILES for 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one is C=C(/C=N/C)Oc1c(NCCN(C)CCCN(C)CCNc2nc3ccccc3c3c2C(=O)c2cnccc2-3)nc2ccccc2c1CC.
What is the InChIKey of 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one?
The InChIKey is KRLHTXPOBFCLHE-BKATUZMVSA-N. The full InChI is InChI=1S/C39H44N8O2/c1-6-27-28-12-7-9-14-32(28)45-39(37(27)49-26(2)24-40-3)43-19-23-47(5)21-11-20-46(4)22-18-42-38-35-34(30-13-8-10-15-33(30)44-38)29-16-17-41-25-31(29)36(35)48/h7-10,12-17,24-25H,2,6,11,18-23H2,1,3-5H3,(H,42,44)(H,43,45)/b40-24+.
What are the key properties of 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one?
9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one has a molecular weight of 656.84 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-[2-[[4-ethyl-3-(3-methyliminoprop-1-en-2-yloxy)quinolin-2-yl]amino]ethyl-methylamino]propyl-methylamino]ethylamino]-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-one is sourced from PubChem (CID 142825622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).