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

C16H24N4O3 — CID 133142799

IUPAC[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
SMILESCOCCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ncccn3)[C@H]2C1
InChIInChI=1S/C16H24N4O3/c1-22-9-8-19-10-12-13(11-19)20(7-4-14(12)23-2)16(21)15-17-5-3-6-18-15/h3,5-6,12-14H,4,7-11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyKVKTZZHUHUAZKP-HZSPNIEDSA-N
MW320.39 g/mol
LogP0.28
Rot. Bonds5

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

[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 133142799) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-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)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID133142799
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
SMILESCOCCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ncccn3)[C@H]2C1
InChIInChI=1S/C16H24N4O3/c1-22-9-8-19-10-12-13(11-19)20(7-4-14(12)23-2)16(21)15-17-5-3-6-18-15/h3,5-6,12-14H,4,7-11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyKVKTZZHUHUAZKP-HZSPNIEDSA-N
XLogP0.28
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[rel-(3R,4S)-4-isopropyl-1-(4-morpholinylacetyl)-3-pyrrolidinyl]-2-methyl-4-pyrimidinamine dihydrochloride
CID 72849948
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377537
[(3R,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
CID 97419498
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
CID 97419728
4-[(4aR,7aS)-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 97510759
(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-pyrimidin-2-ylmethanone
CID 118739142
(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775161
(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775183
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 137532963
2-{4-[4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-YL]piperidine-1-carbonyl}pyrimidine
CID 124051012
[(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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-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)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone (CID 133142799) is [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-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)-4-methoxy-6-(2-methoxyethyl)-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)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone is COCCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ncccn3)[C@H]2C1.
What is the InChIKey of [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is KVKTZZHUHUAZKP-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-22-9-8-19-10-12-13(11-19)20(7-4-14(12)23-2)16(21)15-17-5-3-6-18-15/h3,5-6,12-14H,4,7-11H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone?
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 320.39 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 133142799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).