(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine

C25H28N2O5 — CID 11597283

IUPAC(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine
SMILESCOc1cnc2cccc(OC[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIInChI=1S/C25H28N2O5/c1-28-20-12-21-22(27-14-20)3-2-4-23(21)32-16-19-7-6-18(15-31-19)26-13-17-5-8-24-25(11-17)30-10-9-29-24/h2-5,8,11-12,14,18-19,26H,6-7,9-10,13,15-16H2,1H3/t18-,19+/m1/s1
InChIKeyAJRAAAKFLIDMJB-MOPGFXCFSA-N
MW436.51 g/mol
LogP3.73
Rot. Bonds7

About (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine

(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine (PubChem CID 11597283) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine.

Molecular Properties

Compound Name(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine
PubChem CID11597283
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine
SMILESCOc1cnc2cccc(OC[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIInChI=1S/C25H28N2O5/c1-28-20-12-21-22(27-14-20)3-2-4-23(21)32-16-19-7-6-18(15-31-19)26-13-17-5-8-24-25(11-17)30-10-9-29-24/h2-5,8,11-12,14,18-19,26H,6-7,9-10,13,15-16H2,1H3/t18-,19+/m1/s1
InChIKeyAJRAAAKFLIDMJB-MOPGFXCFSA-N
XLogP3.73
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 164626621
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine
CID 146503168
2-{3-(tert-Butyl-dimethyl-silanyloxymethyl)-4-[(2,3-dihydro-benzo-[1,4]dioxin-6-ylmethyl)-amino]-piperidin-1-yl}-1-(3-methoxy-quinolin-5-yl)-ethanol
CID 68782135
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
CID 44529095
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 154954647
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 123983126
N-[[4-methoxy-3-(oxan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43591760
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoxalin-2-one
CID 59398270

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine?
The IUPAC name of (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine (CID 11597283) is (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine.
What is the SMILES notation for (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine?
The canonical SMILES for (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine is COc1cnc2cccc(OC[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1.
What is the InChIKey of (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine?
The InChIKey is AJRAAAKFLIDMJB-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-28-20-12-21-22(27-14-20)3-2-4-23(21)32-16-19-7-6-18(15-31-19)26-13-17-5-8-24-25(11-17)30-10-9-29-24/h2-5,8,11-12,14,18-19,26H,6-7,9-10,13,15-16H2,1H3/t18-,19+/m1/s1.
What are the key properties of (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine?
(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine has a molecular weight of 436.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine is sourced from PubChem (CID 11597283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).