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

C19H23N5O — CID 91354060

IUPACethane;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
SMILESCC.CC.CNc1nc2nc3ccccc3c(=O)n2c2ncccc12
InChIInChI=1S/C15H11N5O.2C2H6/c1-16-12-10-6-4-8-17-13(10)20-14(21)9-5-2-3-7-11(9)18-15(20)19-12;2*1-2/h2-8H,1H3,(H,16,18,19);2*1-2H3
InChIKeyOAOGPNHVVSGEHA-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.88
Rot. Bonds1

About 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

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 (PubChem CID 91354060) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID91354060
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Nameethane;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
SMILESCC.CC.CNc1nc2nc3ccccc3c(=O)n2c2ncccc12
InChIInChI=1S/C15H11N5O.2C2H6/c1-16-12-10-6-4-8-17-13(10)20-14(21)9-5-2-3-7-11(9)18-15(20)19-12;2*1-2/h2-8H,1H3,(H,16,18,19);2*1-2H3
InChIKeyOAOGPNHVVSGEHA-UHFFFAOYSA-N
XLogP3.88
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;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 with MolForge

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Related Compounds

5-anilinoquinazolino[2,1-b]quinazolin-12-one
CID 11393590
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
5-(1,3-thiazol-2-ylamino)quinazolino[2,1-b]quinazolin-12-one
CID 11152144
5-[2-(dimethylamino)ethylamino]quinazolino[2,1-b]quinazolin-12-one
CID 134096041
9-methylpyrido[2,1-b]quinazolin-11-one
CID 11321767
6-(4-pyrido[2,3-b]indol-9-ylphenyl)benzimidazolo[2,1-b]quinazolin-12-one
CID 70651486
4-(methylamino)quinazoline-2-carboxylic acid
CID 63867097
5-methylquinolino[2,1-b]quinazolin-12-one
CID 14666352
7,12,14,25,27,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
CID 58766243
ethane;5H-quinoxalino[2,1-b]quinazoline-6,12-dione
CID 156863175
3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43027757
2-hydrazinyl-4-methylpyrido[2,3-b]pyrazin-3-one
CID 71786184

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CNc1nc2nc3ccccc3c(=O)n2c2ncccc12.
What is the InChIKey of 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?
The InChIKey is OAOGPNHVVSGEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O.2C2H6/c1-16-12-10-6-4-8-17-13(10)20-14(21)9-5-2-3-7-11(9)18-15(20)19-12;2*1-2/h2-8H,1H3,(H,16,18,19);2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 337.43 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91354060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).