(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

C18H26N2O5 — CID 77082837

IUPAC(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESCOc1cc2c(cc1CN1C[C@H](O)[C@@H](N3CCOCC3)C1)OCCO2
InChIInChI=1S/C18H26N2O5/c1-22-16-9-18-17(24-6-7-25-18)8-13(16)10-19-11-14(15(21)12-19)20-2-4-23-5-3-20/h8-9,14-15,21H,2-7,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyQLJPAULWNAVEQA-GJZGRUSLSA-N
MW350.42 g/mol
LogP0.34
Rot. Bonds4

About (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol (PubChem CID 77082837) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
PubChem CID77082837
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESCOc1cc2c(cc1CN1C[C@H](O)[C@@H](N3CCOCC3)C1)OCCO2
InChIInChI=1S/C18H26N2O5/c1-22-16-9-18-17(24-6-7-25-18)8-13(16)10-19-11-14(15(21)12-19)20-2-4-23-5-3-20/h8-9,14-15,21H,2-7,10-12H2,1H3/t14-,15-/m0/s1
InChIKeyQLJPAULWNAVEQA-GJZGRUSLSA-N
XLogP0.34
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 26390770
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
4-[1-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70727914
(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97119868
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123
(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
CID 72931699
(3R,4R)-1-[[2-(difluoromethoxy)phenyl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 133114629
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714536
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706593
(3R,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134711039
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134711803

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol (CID 77082837) is (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol is COc1cc2c(cc1CN1C[C@H](O)[C@@H](N3CCOCC3)C1)OCCO2.
What is the InChIKey of (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The InChIKey is QLJPAULWNAVEQA-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-22-16-9-18-17(24-6-7-25-18)8-13(16)10-19-11-14(15(21)12-19)20-2-4-23-5-3-20/h8-9,14-15,21H,2-7,10-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol has a molecular weight of 350.42 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol is sourced from PubChem (CID 77082837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).