7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one

C12H14N4O — CID 138376909

IUPAC7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one
SMILES[H]/N=C1\NC(=O)c2c3c(nc(N)c21)CCCCC3
InChIInChI=1S/C12H14N4O/c13-10-9-8(12(17)16-11(9)14)6-4-2-1-3-5-7(6)15-10/h1-5H2,(H2,13,15)(H2,14,16,17)
InChIKeyUCHGPEZHXOVNKZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.00
Rot. Bonds

About 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one

7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one (PubChem CID 138376909) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one.

Molecular Properties

Compound Name7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one
PubChem CID138376909
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one
SMILES[H]/N=C1\NC(=O)c2c3c(nc(N)c21)CCCCC3
InChIInChI=1S/C12H14N4O/c13-10-9-8(12(17)16-11(9)14)6-4-2-1-3-5-7(6)15-10/h1-5H2,(H2,13,15)(H2,14,16,17)
InChIKeyUCHGPEZHXOVNKZ-UHFFFAOYSA-N
XLogP1.00
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Amino-7,8-dihydrocyclopenta[b]pyrrolo[3,4-d]pyridine-1,3(2H,6H)-dione
CID 608994
4-Amino-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-c]quinoline-1,3(2H)-dione
CID 612492
1H-Pyrrolo(2,3-d)pyrimidine-2,4(3H,7H)-dione, 5-butyl-1,3,6-trimethyl-
CID 3041227
4-Amino-6,7-dimethyl-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione
CID 605645
1H-Pyrrolo[3,4-C]pyridine-1,3(2H)-dione, 4-amino-6-methyl-7-propyl-
CID 686365
5-Amino-7-imino-4,8-diazatricyclo[7.5.0.0(2,6)]tetradeca-1(9),2(6),4-trien-3-one
CID 54612815
2-Amino-3,5,6,7,8,9-hexahydro-4H-pyrimido(4,5-b)indol-4-one
CID 135741885
4-Amino-3-imino-2,3,6,7,8,9,10,11-octahydro-cycloocta[b]pyrrolo[3,4-d]pyridin-1-one
CID 138376942
7-Amino-5-imino-4,8-diazatricyclo[7.6.0.0{2,6}]pentadeca-1(9),2(6),7-trien-3-one
CID 91738141
(3Z)-3-ethylidene-4,5,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 59085533
3-ethylidene-4,5,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 72511894
5-Ethyl-6-propyl-1,2,3,7-tetrahydropyrrolo[2,3-d]pyrimidin-4-one
CID 90090571

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one?
The IUPAC name of 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one (CID 138376909) is 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one.
What is the SMILES notation for 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one?
The canonical SMILES for 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one is [H]/N=C1\NC(=O)c2c3c(nc(N)c21)CCCCC3.
What is the InChIKey of 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one?
The InChIKey is UCHGPEZHXOVNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-10-9-8(12(17)16-11(9)14)6-4-2-1-3-5-7(6)15-10/h1-5H2,(H2,13,15)(H2,14,16,17).
What are the key properties of 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one?
7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one has a molecular weight of 230.27 g/mol, XLogP of 1.00, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-imino-4,8-diazatricyclo[7.5.0.02,6]tetradeca-1(9),2(6),7-trien-3-one is sourced from PubChem (CID 138376909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).