(3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol

C23H23ClN2O4 — CID 87450426

IUPAC(3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-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]3NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23ClN2O4/c1-12-6-20(24)26-16-8-15-18(9-14(12)16)30-23(2,3)22(27)21(15)25-10-13-4-5-17-19(7-13)29-11-28-17/h4-9,21-22,25,27H,10-11H2,1-3H3/t21-,22+/m0/s1
InChIKeyLGIXAJJEPAQTJA-FCHUYYIVSA-N
MW426.90 g/mol
LogP4.29
Rot. Bonds3

About (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol

(3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (PubChem CID 87450426) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
PubChem CID87450426
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name(3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-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]3NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23ClN2O4/c1-12-6-20(24)26-16-8-15-18(9-14(12)16)30-23(2,3)22(27)21(15)25-10-13-4-5-17-19(7-13)29-11-28-17/h4-9,21-22,25,27H,10-11H2,1-3H3/t21-,22+/m0/s1
InChIKeyLGIXAJJEPAQTJA-FCHUYYIVSA-N
XLogP4.29
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(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
(3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride
CID 87326718
(3R,4S)-7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
CID 87450973
7-chloro-4-(1-cyclopentylethylamino)-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
CID 87323644
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
CID 23931420
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79828685
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
CID 82460984
(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043726
N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81320852
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethyl-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 3208163
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol
CID 87323460

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The IUPAC name of (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (CID 87450426) is (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.
What is the SMILES notation for (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The canonical SMILES for (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-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]3NCc1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The InChIKey is LGIXAJJEPAQTJA-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-12-6-20(24)26-16-8-15-18(9-14(12)16)30-23(2,3)22(27)21(15)25-10-13-4-5-17-19(7-13)29-11-28-17/h4-9,21-22,25,27H,10-11H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
(3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol has a molecular weight of 426.90 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,3-benzodioxol-5-ylmethylamino)-7-chloro-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol is sourced from PubChem (CID 87450426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).