5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate

C19H17ClN3O2- — CID 138107673

IUPAC5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)nc(N[C@H]1CCC[C@H](Cl)C1)c1ccncc12
InChIInChI=1S/C19H18ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h4-8,10,12-13H,1-3,9H2,(H,22,23)(H,24,25)/p-1/t12-,13-/m0/s1
InChIKeyZXPPUNRSOYMXSG-STQMWFEESA-M
MW354.82 g/mol
LogP3.11
Rot. Bonds3

About 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate

5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 138107673) has the molecular formula C19H17ClN3O2- and a molecular weight of 354.82 g/mol. Its IUPAC name is 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID138107673
Molecular FormulaC19H17ClN3O2-
Molecular Weight354.82 g/mol
Exact Mass354.10
IUPAC Name5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)nc(N[C@H]1CCC[C@H](Cl)C1)c1ccncc12
InChIInChI=1S/C19H18ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h4-8,10,12-13H,1-3,9H2,(H,22,23)(H,24,25)/p-1/t12-,13-/m0/s1
InChIKeyZXPPUNRSOYMXSG-STQMWFEESA-M
XLogP3.11
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate (CID 138107673) is 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate is O=C([O-])c1ccc2c(c1)nc(N[C@H]1CCC[C@H](Cl)C1)c1ccncc12.
What is the InChIKey of 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is ZXPPUNRSOYMXSG-STQMWFEESA-M. The full InChI is InChI=1S/C19H18ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h4-8,10,12-13H,1-3,9H2,(H,22,23)(H,24,25)/p-1/t12-,13-/m0/s1.
What are the key properties of 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate?
5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 354.82 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 138107673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).