ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H21ClN4O2 — CID 58188852

IUPACethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@H]1CC(Nc1nnc(Cl)c3ccccc13)C2
InChIInChI=1S/C18H21ClN4O2/c1-2-25-18(24)23-12-7-8-13(23)10-11(9-12)20-17-15-6-4-3-5-14(15)16(19)21-22-17/h3-6,11-13H,2,7-10H2,1H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyCDJXPTFAJWQXDP-STQMWFEESA-N
MW360.85 g/mol
LogP3.85
Rot. Bonds3

About ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58188852) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58188852
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Nameethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@H]2CC[C@H]1CC(Nc1nnc(Cl)c3ccccc13)C2
InChIInChI=1S/C18H21ClN4O2/c1-2-25-18(24)23-12-7-8-13(23)10-11(9-12)20-17-15-6-4-3-5-14(15)16(19)21-22-17/h3-6,11-13H,2,7-10H2,1H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyCDJXPTFAJWQXDP-STQMWFEESA-N
XLogP3.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(4-chlorophthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 169259251
4-chloro-N-cyclopentylphthalazin-1-amine
CID 62140614
4-chloro-N-(1-ethylpiperidin-3-yl)phthalazin-1-amine
CID 62142127
2-[(4-chlorophthalazin-1-yl)amino]-N-cyclopropylacetamide
CID 62141548
ethyl 3-[2-(N-formyl-2-methylanilino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87343806
ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
CID 172774199
ethyl 3-[3-(pyridine-2-carbonylamino)propyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346855
tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168845885
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
CID 43322154
ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 59468091

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58188852) is ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@H]2CC[C@H]1CC(Nc1nnc(Cl)c3ccccc13)C2.
What is the InChIKey of ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CDJXPTFAJWQXDP-STQMWFEESA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-2-25-18(24)23-12-7-8-13(23)10-11(9-12)20-17-15-6-4-3-5-14(15)16(19)21-22-17/h3-6,11-13H,2,7-10H2,1H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 360.85 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-3-[(4-chlorophthalazin-1-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58188852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).