(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol

C22H23ClN2O2 — CID 87323460

IUPAC(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol
SMILESCC1(C)Oc2ccc3nc(Cl)ccc3c2[C@H](NCCc2ccccc2)[C@H]1O
InChIInChI=1S/C22H23ClN2O2/c1-22(2)21(26)20(24-13-12-14-6-4-3-5-7-14)19-15-8-11-18(23)25-16(15)9-10-17(19)27-22/h3-11,20-21,24,26H,12-13H2,1-2H3/t20-,21+/m0/s1
InChIKeyKZDQLNPOGAVNCL-LEWJYISDSA-N
MW382.89 g/mol
LogP4.29
Rot. Bonds4

About (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol

(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol (PubChem CID 87323460) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol.

Molecular Properties

Compound Name(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol
PubChem CID87323460
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol
SMILESCC1(C)Oc2ccc3nc(Cl)ccc3c2[C@H](NCCc2ccccc2)[C@H]1O
InChIInChI=1S/C22H23ClN2O2/c1-22(2)21(26)20(24-13-12-14-6-4-3-5-7-14)19-15-8-11-18(23)25-16(15)9-10-17(19)27-22/h3-11,20-21,24,26H,12-13H2,1-2H3/t20-,21+/m0/s1
InChIKeyKZDQLNPOGAVNCL-LEWJYISDSA-N
XLogP4.29
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol?
The IUPAC name of (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol (CID 87323460) is (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol.
What is the SMILES notation for (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol?
The canonical SMILES for (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol is CC1(C)Oc2ccc3nc(Cl)ccc3c2[C@H](NCCc2ccccc2)[C@H]1O.
What is the InChIKey of (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol?
The InChIKey is KZDQLNPOGAVNCL-LEWJYISDSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-22(2)21(26)20(24-13-12-14-6-4-3-5-7-14)19-15-8-11-18(23)25-16(15)9-10-17(19)27-22/h3-11,20-21,24,26H,12-13H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol?
(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol has a molecular weight of 382.89 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol is sourced from PubChem (CID 87323460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).