(3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol

C22H29ClN2O2 — CID 87450973

IUPAC(3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NC(C)C1CCCC1
InChIInChI=1S/C22H29ClN2O2/c1-12-9-19(23)25-17-10-16-18(11-15(12)17)27-22(3,4)21(26)20(16)24-13(2)14-7-5-6-8-14/h9-11,13-14,20-21,24,26H,5-8H2,1-4H3/t13?,20-,21+/m0/s1
InChIKeyFCUPJLICWBJIOS-DNHHLFKRSA-N
MW388.94 g/mol
LogP4.94
Rot. Bonds3

About (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol

(3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (PubChem CID 87450973) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
PubChem CID87450973
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name(3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NC(C)C1CCCC1
InChIInChI=1S/C22H29ClN2O2/c1-12-9-19(23)25-17-10-16-18(11-15(12)17)27-22(3,4)21(26)20(16)24-13(2)14-7-5-6-8-14/h9-11,13-14,20-21,24,26H,5-8H2,1-4H3/t13?,20-,21+/m0/s1
InChIKeyFCUPJLICWBJIOS-DNHHLFKRSA-N
XLogP4.94
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.94
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 (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The IUPAC name of (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (CID 87450973) is (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.
What is the SMILES notation for (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The canonical SMILES for (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol is Cc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NC(C)C1CCCC1.
What is the InChIKey of (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The InChIKey is FCUPJLICWBJIOS-DNHHLFKRSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-12-9-19(23)25-17-10-16-18(11-15(12)17)27-22(3,4)21(26)20(16)24-13(2)14-7-5-6-8-14/h9-11,13-14,20-21,24,26H,5-8H2,1-4H3/t13?,20-,21+/m0/s1.
What are the key properties of (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
(3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol has a molecular weight of 388.94 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol is sourced from PubChem (CID 87450973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).