7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one

C13H16N4O — CID 138376942

IUPAC7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one
SMILES[H]/N=C1\NC(=O)c2c3c(nc(N)c21)CCCCCC3
InChIInChI=1S/C13H16N4O/c14-11-10-9(13(18)17-12(10)15)7-5-3-1-2-4-6-8(7)16-11/h1-6H2,(H2,14,16)(H2,15,17,18)
InChIKeySUJILLUYXKQIED-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.39
Rot. Bonds

About 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one

7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one (PubChem CID 138376942) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one.

Molecular Properties

Compound Name7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one
PubChem CID138376942
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one
SMILES[H]/N=C1\NC(=O)c2c3c(nc(N)c21)CCCCCC3
InChIInChI=1S/C13H16N4O/c14-11-10-9(13(18)17-12(10)15)7-5-3-1-2-4-6-8(7)16-11/h1-6H2,(H2,14,16)(H2,15,17,18)
InChIKeySUJILLUYXKQIED-UHFFFAOYSA-N
XLogP1.39
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.39
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
5,6-Dimethyl-2-diethylaminopyridine-3,4-dicarboxyimide
CID 612802
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-3,6,7,8,9,10-hexahydrocyclo-hepta[b]pyrrolo[3,4-d]pyridine-1(2H)-one
CID 138376909
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

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one?
The IUPAC name of 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one (CID 138376942) is 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one.
What is the SMILES notation for 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one?
The canonical SMILES for 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one is [H]/N=C1\NC(=O)c2c3c(nc(N)c21)CCCCCC3.
What is the InChIKey of 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one?
The InChIKey is SUJILLUYXKQIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-11-10-9(13(18)17-12(10)15)7-5-3-1-2-4-6-8(7)16-11/h1-6H2,(H2,14,16)(H2,15,17,18).
What are the key properties of 7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one?
7-amino-5-imino-4,8-diazatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one has a molecular weight of 244.30 g/mol, XLogP of 1.39, 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[7.6.0.02,6]pentadeca-1(9),2(6),7-trien-3-one is sourced from PubChem (CID 138376942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).