(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C19H26N4O2 — CID 97379171

IUPAC(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1cc(CN2CC[C@H]3O[C@@H](COCc4cccnc4)CC[C@H]32)cn1
InChIInChI=1S/C19H26N4O2/c1-22-11-16(10-21-22)12-23-8-6-19-18(23)5-4-17(25-19)14-24-13-15-3-2-7-20-9-15/h2-3,7,9-11,17-19H,4-6,8,12-14H2,1H3/t17-,18-,19-/m1/s1
InChIKeyGNWZNYCINTUPCR-GUDVDZBRSA-N
MW342.44 g/mol
LogP2.15
Rot. Bonds6

About (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97379171) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97379171
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1cc(CN2CC[C@H]3O[C@@H](COCc4cccnc4)CC[C@H]32)cn1
InChIInChI=1S/C19H26N4O2/c1-22-11-16(10-21-22)12-23-8-6-19-18(23)5-4-17(25-19)14-24-13-15-3-2-7-20-9-15/h2-3,7,9-11,17-19H,4-6,8,12-14H2,1H3/t17-,18-,19-/m1/s1
InChIKeyGNWZNYCINTUPCR-GUDVDZBRSA-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 (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97379171) is (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cn1cc(CN2CC[C@H]3O[C@@H](COCc4cccnc4)CC[C@H]32)cn1.
What is the InChIKey of (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is GNWZNYCINTUPCR-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-22-11-16(10-21-22)12-23-8-6-19-18(23)5-4-17(25-19)14-24-13-15-3-2-7-20-9-15/h2-3,7,9-11,17-19H,4-6,8,12-14H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-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 (3aR,5R,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97379171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).