(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C18H27N3O — CID 98819570

IUPAC(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESc1cc(CN2C[C@H]3CCN(C[C@H]4CCCO4)C[C@H]3C2)ccn1
InChIInChI=1S/C18H27N3O/c1-2-18(22-9-1)14-20-8-5-16-11-21(13-17(16)12-20)10-15-3-6-19-7-4-15/h3-4,6-7,16-18H,1-2,5,8-14H2/t16-,17+,18-/m1/s1
InChIKeyZKXRGQZQRGZTND-FGTMMUONSA-N
MW301.43 g/mol
LogP2.01
Rot. Bonds4

About (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 98819570) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID98819570
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESc1cc(CN2C[C@H]3CCN(C[C@H]4CCCO4)C[C@H]3C2)ccn1
InChIInChI=1S/C18H27N3O/c1-2-18(22-9-1)14-20-8-5-16-11-21(13-17(16)12-20)10-15-3-6-19-7-4-15/h3-4,6-7,16-18H,1-2,5,8-14H2/t16-,17+,18-/m1/s1
InChIKeyZKXRGQZQRGZTND-FGTMMUONSA-N
XLogP2.01
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 98819570) is (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is c1cc(CN2C[C@H]3CCN(C[C@H]4CCCO4)C[C@H]3C2)ccn1.
What is the InChIKey of (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is ZKXRGQZQRGZTND-FGTMMUONSA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-18(22-9-1)14-20-8-5-16-11-21(13-17(16)12-20)10-15-3-6-19-7-4-15/h3-4,6-7,16-18H,1-2,5,8-14H2/t16-,17+,18-/m1/s1.
What are the key properties of (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 301.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 98819570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).