(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol

C22H33N3O3 — CID 71030038

IUPAC(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol
SMILESC[C@@H]1C[C@H](N(C)C)[C@@H](OCCCN(C)Cc2cnc3ccccc3c2)C(O)O1
InChIInChI=1S/C22H33N3O3/c1-16-12-20(24(2)3)21(22(26)28-16)27-11-7-10-25(4)15-17-13-18-8-5-6-9-19(18)23-14-17/h5-6,8-9,13-14,16,20-22,26H,7,10-12,15H2,1-4H3/t16-,20+,21-,22?/m1/s1
InChIKeyLYUWENHLTZWJMA-DNGQLBEFSA-N
MW387.52 g/mol
LogP2.50
Rot. Bonds8

About (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol

(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol (PubChem CID 71030038) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol
PubChem CID71030038
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol
SMILESC[C@@H]1C[C@H](N(C)C)[C@@H](OCCCN(C)Cc2cnc3ccccc3c2)C(O)O1
InChIInChI=1S/C22H33N3O3/c1-16-12-20(24(2)3)21(22(26)28-16)27-11-7-10-25(4)15-17-13-18-8-5-6-9-19(18)23-14-17/h5-6,8-9,13-14,16,20-22,26H,7,10-12,15H2,1-4H3/t16-,20+,21-,22?/m1/s1
InChIKeyLYUWENHLTZWJMA-DNGQLBEFSA-N
XLogP2.50
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol with MolForge

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Related Compounds

(3R,5R,6R,7S,9R,10E,11S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-12-(3-quinolin-3-ylpropoxy)-oxacyclotetradecane-2,4-dione
CID 10175789
1-(furan-2-yl)-N-methyl-N-(quinolin-3-ylmethyl)methanamine
CID 23936129
N-methyl-4-phenoxy-N-(quinolin-3-ylmethyl)butanamide
CID 110745516
2-(4-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
CID 110733880
5-chloro-N-[3-[4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl]oxypropyl]-1,3-dimethylpyrazole-4-carboxamide
CID 91581133
(2R)-2-hydroxy-2-(4-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
CID 95230216
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-(3-quinolin-3-ylpropoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 11400289
2-[propan-2-yl(quinolin-3-ylmethyl)amino]ethanol
CID 113345069
3,5-dimethoxy-N-methyl-N-(quinolin-3-ylmethyl)benzamide
CID 110733874
N-methyl-2-(4-methylphenyl)-N-(quinolin-3-ylmethyl)propanamide
CID 91781862
2-[cyclopropyl(quinolin-3-ylmethyl)amino]acetic acid
CID 114203529
2-(3-hydroxypiperidin-1-yl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
CID 91794996

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol?
The IUPAC name of (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol (CID 71030038) is (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol.
What is the SMILES notation for (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol?
The canonical SMILES for (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol is C[C@@H]1C[C@H](N(C)C)[C@@H](OCCCN(C)Cc2cnc3ccccc3c2)C(O)O1.
What is the InChIKey of (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol?
The InChIKey is LYUWENHLTZWJMA-DNGQLBEFSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16-12-20(24(2)3)21(22(26)28-16)27-11-7-10-25(4)15-17-13-18-8-5-6-9-19(18)23-14-17/h5-6,8-9,13-14,16,20-22,26H,7,10-12,15H2,1-4H3/t16-,20+,21-,22?/m1/s1.
What are the key properties of (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol?
(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[3-[methyl(quinolin-3-ylmethyl)amino]propoxy]oxan-2-ol is sourced from PubChem (CID 71030038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).