(3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C17H27N3O2 — CID 97402497

IUPAC(3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCOCCN1CC[C@@H]2CN(Cc3cccnc3OC)C[C@@H]2C1
InChIInChI=1S/C17H27N3O2/c1-21-9-8-19-7-5-14-10-20(13-16(14)12-19)11-15-4-3-6-18-17(15)22-2/h3-4,6,14,16H,5,7-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyBQNJSYDHEWCXKJ-ZBFHGGJFSA-N
MW305.42 g/mol
LogP1.49
Rot. Bonds6

About (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

(3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 97402497) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID97402497
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCOCCN1CC[C@@H]2CN(Cc3cccnc3OC)C[C@@H]2C1
InChIInChI=1S/C17H27N3O2/c1-21-9-8-19-7-5-14-10-20(13-16(14)12-19)11-15-4-3-6-18-17(15)22-2/h3-4,6,14,16H,5,7-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyBQNJSYDHEWCXKJ-ZBFHGGJFSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-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-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 97402497) is (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is COCCN1CC[C@@H]2CN(Cc3cccnc3OC)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is BQNJSYDHEWCXKJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-21-9-8-19-7-5-14-10-20(13-16(14)12-19)11-15-4-3-6-18-17(15)22-2/h3-4,6,14,16H,5,7-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 305.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 97402497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).