(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C17H27N3O2 — CID 97421646

IUPAC(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C17H27N3O2/c1-21-10-9-19-12-15-16(13-19)20(8-5-17(15)22-2)11-14-3-6-18-7-4-14/h3-4,6-7,15-17H,5,8-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyCXVTUZHTHGLMAV-BBWFWOEESA-N
MW305.42 g/mol
LogP1.25
Rot. Bonds6

About (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97421646) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97421646
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(Cc3ccncc3)[C@@H]2C1
InChIInChI=1S/C17H27N3O2/c1-21-10-9-19-12-15-16(13-19)20(8-5-17(15)22-2)11-14-3-6-18-7-4-14/h3-4,6-7,15-17H,5,8-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyCXVTUZHTHGLMAV-BBWFWOEESA-N
XLogP1.25
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97421646) is (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is COCCN1C[C@@H]2[C@@H](OC)CCN(Cc3ccncc3)[C@@H]2C1.
What is the InChIKey of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is CXVTUZHTHGLMAV-BBWFWOEESA-N. The full InChI is InChI=1S/C17H27N3O2/c1-21-10-9-19-12-15-16(13-19)20(8-5-17(15)22-2)11-14-3-6-18-7-4-14/h3-4,6-7,15-17H,5,8-13H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 305.42 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97421646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).