tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide

C71H59N21O9S4 — CID 163331275

IUPACtetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide
SMILESCN(C)C=O.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1
InChIInChI=1S/4C17H13N5O2S.C3H7NO/c4*1-20-17-22-15-13(25-17)12-11(16(23)21-15)10(8-5-3-2-4-6-8)9(7-18)14(19)24-12;1-4(2)3-5/h4*2-6,10H,19H2,1H3,(H2,20,21,22,23);3H,1-2H3
InChIKeyOKJKZBZROHDIOO-UHFFFAOYSA-N
MW1478.66 g/mol
LogP8.68
Rot. Bonds9

About tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide

tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide (PubChem CID 163331275) has the molecular formula C71H59N21O9S4 and a molecular weight of 1478.66 g/mol. Its IUPAC name is tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide.

Molecular Properties

Compound Nametetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide
PubChem CID163331275
Molecular FormulaC71H59N21O9S4
Molecular Weight1478.66 g/mol
Exact Mass1477.37
IUPAC Nametetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide
SMILESCN(C)C=O.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1
InChIInChI=1S/4C17H13N5O2S.C3H7NO/c4*1-20-17-22-15-13(25-17)12-11(16(23)21-15)10(8-5-3-2-4-6-8)9(7-18)14(19)24-12;1-4(2)3-5/h4*2-6,10H,19H2,1H3,(H2,20,21,22,23);3H,1-2H3
InChIKeyOKJKZBZROHDIOO-UHFFFAOYSA-N
XLogP8.68
TPSA487.59 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001478.66
LogP ≤ 58.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide with MolForge

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Related Compounds

(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 1005756
(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 7119209
12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 5018143
(10R)-12-amino-4-(methylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 26415192
(4R)-2-amino-7-methyl-5-oxo-4-phenyl-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 834770
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
4-amino-6-[4-(dimethylamino)phenyl]-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155515683
12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 16766844
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894
(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 26415370
(4S)-2-amino-5-oxo-4-thiophen-3-yl-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 671892
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558

Frequently Asked Questions

What is the IUPAC name of tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide?
The IUPAC name of tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide (CID 163331275) is tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide.
What is the SMILES notation for tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide?
The canonical SMILES for tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide is CN(C)C=O.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.CNc1nc2[nH]c(=O)c3c(c2s1)OC(N)=C(C#N)C3c1ccccc1.
What is the InChIKey of tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide?
The InChIKey is OKJKZBZROHDIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H13N5O2S.C3H7NO/c4*1-20-17-22-15-13(25-17)12-11(16(23)21-15)10(8-5-3-2-4-6-8)9(7-18)14(19)24-12;1-4(2)3-5/h4*2-6,10H,19H2,1H3,(H2,20,21,22,23);3H,1-2H3.
What are the key properties of tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide?
tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide has a molecular weight of 1478.66 g/mol, XLogP of 8.68, 9 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide is sourced from PubChem (CID 163331275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).