[(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate

C10H17N3O4 — CID 70536871

IUPAC[(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate
SMILESN[C@H]1CCCN2CCC[C@H](OC(=O)O)N2C1=O
InChIInChI=1S/C10H17N3O4/c11-7-3-1-5-12-6-2-4-8(17-10(15)16)13(12)9(7)14/h7-8H,1-6,11H2,(H,15,16)/t7-,8-/m0/s1
InChIKeyJALQGYKARFAMRL-YUMQZZPRSA-N
MW243.26 g/mol
LogP-0.03
Rot. Bonds1

About [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate

[(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate (PubChem CID 70536871) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate
PubChem CID70536871
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name[(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate
SMILESN[C@H]1CCCN2CCC[C@H](OC(=O)O)N2C1=O
InChIInChI=1S/C10H17N3O4/c11-7-3-1-5-12-6-2-4-8(17-10(15)16)13(12)9(7)14/h7-8H,1-6,11H2,(H,15,16)/t7-,8-/m0/s1
InChIKeyJALQGYKARFAMRL-YUMQZZPRSA-N
XLogP-0.03
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate?
The IUPAC name of [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate (CID 70536871) is [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate.
What is the SMILES notation for [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate?
The canonical SMILES for [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate is N[C@H]1CCCN2CCC[C@H](OC(=O)O)N2C1=O.
What is the InChIKey of [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate?
The InChIKey is JALQGYKARFAMRL-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17N3O4/c11-7-3-1-5-12-6-2-4-8(17-10(15)16)13(12)9(7)14/h7-8H,1-6,11H2,(H,15,16)/t7-,8-/m0/s1.
What are the key properties of [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate?
[(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate has a molecular weight of 243.26 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-4-yl] hydrogen carbonate is sourced from PubChem (CID 70536871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).