ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one

C95H127N23O5 — CID 159114907

IUPACethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CNc1nc2nc3ccccc3c(=O)n2c2c1CCC2.CNc1nc2nc3ccccc3c(=O)n2c2c1CCCC2.CNc1nc2nc3ccccc3c(=O)n2c2c1CNCC2.CNc1nc2nc3ccccc3c(=O)n2c2ccccc12.CNc1nc2nc3ccccc3c(=O)n2c2nc[nH]c12
InChIInChI=1S/C16H16N4O.C16H12N4O.C15H15N5O.C15H14N4O.C13H10N6O.10C2H6/c2*1-17-14-11-7-3-5-9-13(11)20-15(21)10-6-2-4-8-12(10)18-16(20)19-14;1-16-13-10-8-17-7-6-12(10)20-14(21)9-4-2-3-5-11(9)18-15(20)19-13;1-16-13-10-6-4-8-12(10)19-14(20)9-5-2-3-7-11(9)17-15(19)18-13;1-14-10-9-11(16-6-15-9)19-12(20)7-4-2-3-5-8(7)17-13(19)18-10;10*1-2/h2,4,6,8H,3,5,7,9H2,1H3,(H,17,18,19);2-9H,1H3,(H,17,18,19);2-5,17H,6-8H2,1H3,(H,16,18,19);2-3,5,7H,4,6,8H2,1H3,(H,16,17,18);2-6H,1H3,(H,15,16)(H,14,17,18);10*1-2H3
InChIKeyKEYQZMSSJFJYAK-UHFFFAOYSA-N
MW1671.22 g/mol
LogP18.73
Rot. Bonds5

About ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one

ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one (PubChem CID 159114907) has the molecular formula C95H127N23O5 and a molecular weight of 1671.22 g/mol. Its IUPAC name is ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one.

Molecular Properties

Compound Nameethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one
PubChem CID159114907
Molecular FormulaC95H127N23O5
Molecular Weight1671.22 g/mol
Exact Mass1670.04
IUPAC Nameethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CNc1nc2nc3ccccc3c(=O)n2c2c1CCC2.CNc1nc2nc3ccccc3c(=O)n2c2c1CCCC2.CNc1nc2nc3ccccc3c(=O)n2c2c1CNCC2.CNc1nc2nc3ccccc3c(=O)n2c2ccccc12.CNc1nc2nc3ccccc3c(=O)n2c2nc[nH]c12
InChIInChI=1S/C16H16N4O.C16H12N4O.C15H15N5O.C15H14N4O.C13H10N6O.10C2H6/c2*1-17-14-11-7-3-5-9-13(11)20-15(21)10-6-2-4-8-12(10)18-16(20)19-14;1-16-13-10-8-17-7-6-12(10)20-14(21)9-4-2-3-5-11(9)18-15(20)19-13;1-16-13-10-6-4-8-12(10)19-14(20)9-5-2-3-7-11(9)17-15(19)18-13;1-14-10-9-11(16-6-15-9)19-12(20)7-4-2-3-5-8(7)17-13(19)18-10;10*1-2/h2,4,6,8H,3,5,7,9H2,1H3,(H,17,18,19);2-9H,1H3,(H,17,18,19);2-5,17H,6-8H2,1H3,(H,16,18,19);2-3,5,7H,4,6,8H2,1H3,(H,16,17,18);2-6H,1H3,(H,15,16)(H,14,17,18);10*1-2H3
InChIKeyKEYQZMSSJFJYAK-UHFFFAOYSA-N
XLogP18.73
TPSA337.16 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds5
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001671.22
LogP ≤ 518.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one with MolForge

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Related Compounds

ethane;8-(methylamino)-1,3,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,8,10,12,14,16-octaen-18-one
CID 91354060
5-anilinoquinazolino[2,1-b]quinazolin-12-one
CID 11393590
5-[2-(dimethylamino)ethylamino]quinazolino[2,1-b]quinazolin-12-one
CID 134096041
5-(1,3-thiazol-2-ylamino)quinazolino[2,1-b]quinazolin-12-one
CID 11152144
5-[[5-(3-methoxypropyl)-1H-pyrazol-3-yl]amino]quinazolino[2,1-b]quinazolin-12-one
CID 11223312
7,8-diphenyl-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene
CID 71813180
5-methylquinolino[2,1-b]quinazolin-12-one
CID 14666352
5-morpholin-4-ylquinazolino[2,1-b]quinazolin-12-one
CID 134090532
ethane;5H-quinoxalino[2,1-b]quinazoline-6,12-dione
CID 156863175
(6E)-6-(1,2-dihydroindol-3-ylidene)indolo[2,1-b]quinazolin-12-one
CID 146595441
11-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]quinoline
CID 3044001
2-(4-ethylphenyl)-N-methylquinazolin-4-amine
CID 63500302

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one?
The IUPAC name of ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one (CID 159114907) is ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one.
What is the SMILES notation for ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one?
The canonical SMILES for ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CNc1nc2nc3ccccc3c(=O)n2c2c1CCC2.CNc1nc2nc3ccccc3c(=O)n2c2c1CCCC2.CNc1nc2nc3ccccc3c(=O)n2c2c1CNCC2.CNc1nc2nc3ccccc3c(=O)n2c2ccccc12.CNc1nc2nc3ccccc3c(=O)n2c2nc[nH]c12.
What is the InChIKey of ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one?
The InChIKey is KEYQZMSSJFJYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C16H12N4O.C15H15N5O.C15H14N4O.C13H10N6O.10C2H6/c2*1-17-14-11-7-3-5-9-13(11)20-15(21)10-6-2-4-8-12(10)18-16(20)19-14;1-16-13-10-8-17-7-6-12(10)20-14(21)9-4-2-3-5-11(9)18-15(20)19-13;1-16-13-10-6-4-8-12(10)19-14(20)9-5-2-3-7-11(9)17-15(19)18-13;1-14-10-9-11(16-6-15-9)19-12(20)7-4-2-3-5-8(7)17-13(19)18-10;10*1-2/h2,4,6,8H,3,5,7,9H2,1H3,(H,17,18,19);2-9H,1H3,(H,17,18,19);2-5,17H,6-8H2,1H3,(H,16,18,19);2-3,5,7H,4,6,8H2,1H3,(H,16,17,18);2-6H,1H3,(H,15,16)(H,14,17,18);10*1-2H3.
What are the key properties of ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one?
ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one has a molecular weight of 1671.22 g/mol, XLogP of 18.73, 5 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)-3H-purino[2,3-b]quinazolin-11-one;5-(methylamino)quinazolino[2,1-b]quinazolin-12-one;5-(methylamino)-1,2,3,4-tetrahydroquinazolino[2,1-b]quinazolin-12-one;8-(methylamino)-1,5,9,11-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),8,10,12,14,16-hexaen-18-one;16-(methylamino)-2,10,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),16-hexaen-9-one is sourced from PubChem (CID 159114907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).