(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C16H28N4O2 — CID 97420766

IUPAC(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@H]2[C@@H](C1)N(Cc1cnn(C)c1)CC[C@H]2OC
InChIInChI=1S/C16H28N4O2/c1-18-9-13(8-17-18)10-20-5-4-16(22-3)14-11-19(6-7-21-2)12-15(14)20/h8-9,14-16H,4-7,10-12H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyAPBKAMNBLGXBFT-ARFHVFGLSA-N
MW308.43 g/mol
LogP0.59
Rot. Bonds6

About (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97420766) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97420766
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@H]2[C@@H](C1)N(Cc1cnn(C)c1)CC[C@H]2OC
InChIInChI=1S/C16H28N4O2/c1-18-9-13(8-17-18)10-20-5-4-16(22-3)14-11-19(6-7-21-2)12-15(14)20/h8-9,14-16H,4-7,10-12H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyAPBKAMNBLGXBFT-ARFHVFGLSA-N
XLogP0.59
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97420766) is (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is COCCN1C[C@H]2[C@@H](C1)N(Cc1cnn(C)c1)CC[C@H]2OC.
What is the InChIKey of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is APBKAMNBLGXBFT-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-18-9-13(8-17-18)10-20-5-4-16(22-3)14-11-19(6-7-21-2)12-15(14)20/h8-9,14-16H,4-7,10-12H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 308.43 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97420766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).