(3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride

C22H31Cl3N2O3 — CID 87326718

IUPAC(3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCC1CCOCC1.Cl.Cl
InChIInChI=1S/C22H29ClN2O3.2ClH/c1-13-10-19(23)25-17-11-16-18(12-15(13)17)28-22(2,3)21(26)20(16)24-7-4-14-5-8-27-9-6-14;;/h10-12,14,20-21,24,26H,4-9H2,1-3H3;2*1H/t20-,21+;;/m0../s1
InChIKeyAQOJQNBXMBTEMV-DDZPGPNZSA-N
MW477.86 g/mol
LogP5.02
Rot. Bonds4

About (3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride

(3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride (PubChem CID 87326718) has the molecular formula C22H31Cl3N2O3 and a molecular weight of 477.86 g/mol. Its IUPAC name is (3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride
PubChem CID87326718
Molecular FormulaC22H31Cl3N2O3
Molecular Weight477.86 g/mol
Exact Mass476.14
IUPAC Name(3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride
SMILESCc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCC1CCOCC1.Cl.Cl
InChIInChI=1S/C22H29ClN2O3.2ClH/c1-13-10-19(23)25-17-11-16-18(12-15(13)17)28-22(2,3)21(26)20(16)24-7-4-14-5-8-27-9-6-14;;/h10-12,14,20-21,24,26H,4-9H2,1-3H3;2*1H/t20-,21+;;/m0../s1
InChIKeyAQOJQNBXMBTEMV-DDZPGPNZSA-N
XLogP5.02
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.86
LogP ≤ 55.02
H-Bond Donors ≤ 52
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-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride?
The IUPAC name of (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) is (3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride.
What is the SMILES notation for (3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride?
The canonical SMILES for (3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride is Cc1cc(Cl)nc2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3NCCC1CCOCC1.Cl.Cl.
What is the InChIKey of (3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride?
The InChIKey is AQOJQNBXMBTEMV-DDZPGPNZSA-N. The full InChI is InChI=1S/C22H29ClN2O3.2ClH/c1-13-10-19(23)25-17-11-16-18(12-15(13)17)28-22(2,3)21(26)20(16)24-7-4-14-5-8-27-9-6-14;;/h10-12,14,20-21,24,26H,4-9H2,1-3H3;2*1H/t20-,21+;;/m0../s1.
What are the key properties of (3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride?
(3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride has a molecular weight of 477.86 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-chloro-2,2,9-trimethyl-4-[2-(oxan-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol;dihydrochloride is sourced from PubChem (CID 87326718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).