(3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol

C23H25ClN2O3 — CID 87450322

IUPAC(3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-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]3NCC(O)c1ccccc1
InChIInChI=1S/C23H25ClN2O3/c1-13-9-20(24)26-17-10-16-19(11-15(13)17)29-23(2,3)22(28)21(16)25-12-18(27)14-7-5-4-6-8-14/h4-11,18,21-22,25,27-28H,12H2,1-3H3/t18?,21-,22+/m0/s1
InChIKeyKBOCOAKGVSVDNO-LFZQMPOYSA-N
MW412.92 g/mol
LogP4.09
Rot. Bonds4

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

(3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (PubChem CID 87450322) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is (3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
PubChem CID87450322
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-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]3NCC(O)c1ccccc1
InChIInChI=1S/C23H25ClN2O3/c1-13-9-20(24)26-17-10-16-19(11-15(13)17)29-23(2,3)22(28)21(16)25-12-18(27)14-7-5-4-6-8-14/h4-11,18,21-22,25,27-28H,12H2,1-3H3/t18?,21-,22+/m0/s1
InChIKeyKBOCOAKGVSVDNO-LFZQMPOYSA-N
XLogP4.09
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The IUPAC name of (3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (CID 87450322) is (3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.
What is the SMILES notation for (3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The canonical SMILES for (3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-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]3NCC(O)c1ccccc1.
What is the InChIKey of (3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The InChIKey is KBOCOAKGVSVDNO-LFZQMPOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-13-9-20(24)26-17-10-16-19(11-15(13)17)29-23(2,3)22(28)21(16)25-12-18(27)14-7-5-4-6-8-14/h4-11,18,21-22,25,27-28H,12H2,1-3H3/t18?,21-,22+/m0/s1.
What are the key properties of (3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
(3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol has a molecular weight of 412.92 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-chloro-4-[(2-hydroxy-2-phenylethyl)amino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol is sourced from PubChem (CID 87450322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).