(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol

C25H30N4O4 — CID 11619318

IUPAC(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
SMILESCOc1ccc2nccc(CCN3C[C@H](CNCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1
InChIInChI=1S/C25H30N4O4/c1-31-20-2-3-22-21(11-20)17(4-6-27-22)5-7-29-15-18(23(30)16-29)12-26-13-19-10-24-25(14-28-19)33-9-8-32-24/h2-4,6,10-11,14,18,23,26,30H,5,7-9,12-13,15-16H2,1H3/t18-,23+/m0/s1
InChIKeyQELFYMZXFIYEMT-FDDCHVKYSA-N
MW450.54 g/mol
LogP2.03
Rot. Bonds8

About (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol

(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol (PubChem CID 11619318) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
PubChem CID11619318
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
SMILESCOc1ccc2nccc(CCN3C[C@H](CNCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1
InChIInChI=1S/C25H30N4O4/c1-31-20-2-3-22-21(11-20)17(4-6-27-22)5-7-29-15-18(23(30)16-29)12-26-13-19-10-24-25(14-28-19)33-9-8-32-24/h2-4,6,10-11,14,18,23,26,30H,5,7-9,12-13,15-16H2,1H3/t18-,23+/m0/s1
InChIKeyQELFYMZXFIYEMT-FDDCHVKYSA-N
XLogP2.03
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol with MolForge

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Related Compounds

4-[[[(E)-but-2-enyl]amino]methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol
CID 143159693
4-[2-[(3S,4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 11705599
(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
CID 11677117
4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-ol
CID 10414943
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[1-(6-methoxyquinolin-4-yl)piperidin-4-yl]ethanamine;hydrochloride
CID 44525835
[(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate
CID 68991287
1-[2-[(2S)-2-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]morpholin-4-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 25032544
(E)-but-2-enedioic acid;1-[2-[(3S,4S)-3-[(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 68995141
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134711803
(3R,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134711039
3-[[(4S)-3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 70831029
3-(6-methoxyquinolin-4-yl)propanal
CID 10751165

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol (CID 11619318) is (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol is COc1ccc2nccc(CCN3C[C@H](CNCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1.
What is the InChIKey of (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol?
The InChIKey is QELFYMZXFIYEMT-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-31-20-2-3-22-21(11-20)17(4-6-27-22)5-7-29-15-18(23(30)16-29)12-26-13-19-10-24-25(14-28-19)33-9-8-32-24/h2-4,6,10-11,14,18,23,26,30H,5,7-9,12-13,15-16H2,1H3/t18-,23+/m0/s1.
What are the key properties of (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol?
(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol has a molecular weight of 450.54 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 11619318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).