(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C20H24N2O3 — CID 97487117

IUPAC(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCOc1ccc(CN2C[C@@H]3[C@H](COc4ccncc4)CO[C@@H]3C2)cc1
InChIInChI=1S/C20H24N2O3/c1-23-17-4-2-15(3-5-17)10-22-11-19-16(14-25-20(19)12-22)13-24-18-6-8-21-9-7-18/h2-9,16,19-20H,10-14H2,1H3/t16-,19-,20-/m1/s1
InChIKeyWCIFCUNQLJVTMB-NSISKUIASA-N
MW340.42 g/mol
LogP2.62
Rot. Bonds6

About (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 97487117) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID97487117
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCOc1ccc(CN2C[C@@H]3[C@H](COc4ccncc4)CO[C@@H]3C2)cc1
InChIInChI=1S/C20H24N2O3/c1-23-17-4-2-15(3-5-17)10-22-11-19-16(14-25-20(19)12-22)13-24-18-6-8-21-9-7-18/h2-9,16,19-20H,10-14H2,1H3/t16-,19-,20-/m1/s1
InChIKeyWCIFCUNQLJVTMB-NSISKUIASA-N
XLogP2.62
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Related Compounds

(3R,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124912698
(3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848203
N-[[(3R,3aR,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine
CID 124798948
N-[[(3S,3aR,6aR)-5-[(3-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide
CID 124796875
(3S,3aR,6aR)-5-(5-chloropyrimidin-2-yl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124817035
[(3aR,4S,7aR)-6-[(4-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 124796612
3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
CID 124807170
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
4-[(4-methoxyphenyl)methoxy]pyridine
CID 54365889
4-[[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]pyridine
CID 97422462
4-methyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 120909570
(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-(1H-imidazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155844848

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 97487117) is (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is COc1ccc(CN2C[C@@H]3[C@H](COc4ccncc4)CO[C@@H]3C2)cc1.
What is the InChIKey of (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is WCIFCUNQLJVTMB-NSISKUIASA-N. The full InChI is InChI=1S/C20H24N2O3/c1-23-17-4-2-15(3-5-17)10-22-11-19-16(14-25-20(19)12-22)13-24-18-6-8-21-9-7-18/h2-9,16,19-20H,10-14H2,1H3/t16-,19-,20-/m1/s1.
What are the key properties of (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 340.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 97487117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).