(3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol

C23H25ClN2O2 — CID 90831120

IUPAC(3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@@H](O)[C@H]3NCCc1ccccc1
InChIInChI=1S/C23H25ClN2O2/c1-14-11-20(24)26-18-12-17-19(13-16(14)18)28-23(2,3)22(27)21(17)25-10-9-15-7-5-4-6-8-15/h4-8,11-13,21-22,25,27H,9-10H2,1-3H3/t21-,22-/m0/s1
InChIKeyNGWVFMQMEXBFMD-VXKWHMMOSA-N
MW396.92 g/mol
LogP4.60
Rot. Bonds4

About (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol

(3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol (PubChem CID 90831120) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol.

Molecular Properties

Compound Name(3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol
PubChem CID90831120
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@@H](O)[C@H]3NCCc1ccccc1
InChIInChI=1S/C23H25ClN2O2/c1-14-11-20(24)26-18-12-17-19(13-16(14)18)28-23(2,3)22(27)21(17)25-10-9-15-7-5-4-6-8-15/h4-8,11-13,21-22,25,27H,9-10H2,1-3H3/t21-,22-/m0/s1
InChIKeyNGWVFMQMEXBFMD-VXKWHMMOSA-N
XLogP4.60
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.60
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 (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The IUPAC name of (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol (CID 90831120) is (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol.
What is the SMILES notation for (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The canonical SMILES for (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol is Cc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@@H](O)[C@H]3NCCc1ccccc1.
What is the InChIKey of (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The InChIKey is NGWVFMQMEXBFMD-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-14-11-20(24)26-18-12-17-19(13-16(14)18)28-23(2,3)22(27)21(17)25-10-9-15-7-5-4-6-8-15/h4-8,11-13,21-22,25,27H,9-10H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
(3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol has a molecular weight of 396.92 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol is sourced from PubChem (CID 90831120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).