(4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one

C21H24ClN3O2 — CID 155298895

IUPAC(4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
SMILESCC[C@H]1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2cc(Cl)ncc21
InChIInChI=1S/C21H24ClN3O2/c1-2-13-11-25(21(27)16-8-20(22)24-10-17(13)16)12-19(26)18-7-14-5-3-4-6-15(14)9-23-18/h3-6,8,10,13,18-19,23,26H,2,7,9,11-12H2,1H3/t13-,18-,19+/m0/s1
InChIKeyUXPBCMYMGIMOFE-FASAQXTFSA-N
MW385.90 g/mol
LogP2.76
Rot. Bonds4

About (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one

(4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one (PubChem CID 155298895) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
PubChem CID155298895
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
SMILESCC[C@H]1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2cc(Cl)ncc21
InChIInChI=1S/C21H24ClN3O2/c1-2-13-11-25(21(27)16-8-20(22)24-10-17(13)16)12-19(26)18-7-14-5-3-4-6-15(14)9-23-18/h3-6,8,10,13,18-19,23,26H,2,7,9,11-12H2,1H3/t13-,18-,19+/m0/s1
InChIKeyUXPBCMYMGIMOFE-FASAQXTFSA-N
XLogP2.76
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one?
The IUPAC name of (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one (CID 155298895) is (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one.
What is the SMILES notation for (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one?
The canonical SMILES for (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one is CC[C@H]1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2cc(Cl)ncc21.
What is the InChIKey of (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one?
The InChIKey is UXPBCMYMGIMOFE-FASAQXTFSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-13-11-25(21(27)16-8-20(22)24-10-17(13)16)12-19(26)18-7-14-5-3-4-6-15(14)9-23-18/h3-6,8,10,13,18-19,23,26H,2,7,9,11-12H2,1H3/t13-,18-,19+/m0/s1.
What are the key properties of (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one?
(4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one has a molecular weight of 385.90 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one is sourced from PubChem (CID 155298895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).