(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C19H26N4O2 — CID 97460664

IUPAC(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1ccnc1CN1CC[C@@H]2O[C@H](COCc3ccccn3)CC[C@@H]21
InChIInChI=1S/C19H26N4O2/c1-22-11-9-21-19(22)12-23-10-7-18-17(23)6-5-16(25-18)14-24-13-15-4-2-3-8-20-15/h2-4,8-9,11,16-18H,5-7,10,12-14H2,1H3/t16-,17-,18-/m0/s1
InChIKeyQMHJIXMDKZQUAE-BZSNNMDCSA-N
MW342.44 g/mol
LogP2.15
Rot. Bonds6

About (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97460664) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97460664
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1ccnc1CN1CC[C@@H]2O[C@H](COCc3ccccn3)CC[C@@H]21
InChIInChI=1S/C19H26N4O2/c1-22-11-9-21-19(22)12-23-10-7-18-17(23)6-5-16(25-18)14-24-13-15-4-2-3-8-20-15/h2-4,8-9,11,16-18H,5-7,10,12-14H2,1H3/t16-,17-,18-/m0/s1
InChIKeyQMHJIXMDKZQUAE-BZSNNMDCSA-N
XLogP2.15
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461270
(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461216
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127021853
(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133139383
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155839824
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840132
(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461278
(3aS,5S,7aS)-1-(pyridin-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387058
(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023036
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171692944
(3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171693661
(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155845403

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97460664) is (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cn1ccnc1CN1CC[C@@H]2O[C@H](COCc3ccccn3)CC[C@@H]21.
What is the InChIKey of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is QMHJIXMDKZQUAE-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-22-11-9-21-19(22)12-23-10-7-18-17(23)6-5-16(25-18)14-24-13-15-4-2-3-8-20-15/h2-4,8-9,11,16-18H,5-7,10,12-14H2,1H3/t16-,17-,18-/m0/s1.
What are the key properties of (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 342.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-2-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97460664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).