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

C16H26N4O3 — CID 97477783

IUPAC(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@H]2[C@@H](C1)N(c1cc(OC)ncn1)CC[C@H]2OC
InChIInChI=1S/C16H26N4O3/c1-21-7-6-19-9-12-13(10-19)20(5-4-14(12)22-2)15-8-16(23-3)18-11-17-15/h8,11-14H,4-7,9-10H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyQCNGRAANXCFXPB-BFHYXJOUSA-N
MW322.41 g/mol
LogP0.66
Rot. Bonds6

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

(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97477783) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97477783
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@H]2[C@@H](C1)N(c1cc(OC)ncn1)CC[C@H]2OC
InChIInChI=1S/C16H26N4O3/c1-21-7-6-19-9-12-13(10-19)20(5-4-14(12)22-2)15-8-16(23-3)18-11-17-15/h8,11-14H,4-7,9-10H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyQCNGRAANXCFXPB-BFHYXJOUSA-N
XLogP0.66
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-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

Related Compounds

(4aS,9aS)-7-(6-methoxypyrimidin-4-yl)-4-methyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 97511034
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97402573
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine
CID 97402964
4-[7-(6-Methoxypyrimidin-4-yl)-7-azaspiro[3.5]nonan-2-yl]morpholine
CID 97451181
N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-2-methoxy-N-methylethanamine
CID 97510834
(4aR,9aR)-4-(cyclopropylmethyl)-7-(6-methoxypyrimidin-4-yl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 97511094
8-(6-Methoxypyrimidin-4-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 118738728
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 118744836
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118745535
(2R*,6S*)-4-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-2,6-dimethylmorpholine
CID 50954831
6-methoxy-N-(4-piperidin-1-yloxolan-3-yl)pyrimidin-4-amine
CID 75594553
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155851707

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97477783) is (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-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-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is COCCN1C[C@H]2[C@@H](C1)N(c1cc(OC)ncn1)CC[C@H]2OC.
What is the InChIKey of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is QCNGRAANXCFXPB-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-21-7-6-19-9-12-13(10-19)20(5-4-14(12)22-2)15-8-16(23-3)18-11-17-15/h8,11-14H,4-7,9-10H2,1-3H3/t12-,13+,14+/m0/s1.
What are the key properties of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 322.41 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97477783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).