[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone

C15H22N4O2 — CID 133144337

IUPAC[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
SMILESCCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ncccn3)[C@H]2C1
InChIInChI=1S/C15H22N4O2/c1-3-18-9-11-12(10-18)19(8-5-13(11)21-2)15(20)14-16-6-4-7-17-14/h4,6-7,11-13H,3,5,8-10H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyGLFOGCAKHXTPFW-FRRDWIJNSA-N
MW290.37 g/mol
LogP0.66
Rot. Bonds3

About [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone

[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 133144337) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID133144337
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
SMILESCCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ncccn3)[C@H]2C1
InChIInChI=1S/C15H22N4O2/c1-3-18-9-11-12(10-18)19(8-5-13(11)21-2)15(20)14-16-6-4-7-17-14/h4,6-7,11-13H,3,5,8-10H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyGLFOGCAKHXTPFW-FRRDWIJNSA-N
XLogP0.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-pyrimidin-2-ylmethanone
CID 118739142
[3-(Ethoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 118741093
(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775161
[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyrimidin-2-ylmethanone
CID 124050014
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 137532963
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850079
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155851395
1,1,1-Trifluoropropan-2-yl 1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 160254558
2-({1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}oxy)pyrimidine
CID 50966713
8-{[4-(2-Pyrimidinyl)-1-piperazinyl]acetyl}-1-oxa-8-azaspiro[4.5]decane
CID 56874306
[4-(Hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-8-yl](2-pyrimidinyl)methanone
CID 91922261
1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
CID 97402870

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone (CID 133144337) is [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone is CCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ncccn3)[C@H]2C1.
What is the InChIKey of [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is GLFOGCAKHXTPFW-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-18-9-11-12(10-18)19(8-5-13(11)21-2)15(20)14-16-6-4-7-17-14/h4,6-7,11-13H,3,5,8-10H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone?
[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 290.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 133144337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).