(3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C23H27N3O3 — CID 133135026

IUPAC(3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1cc2c(cc1CN1C[C@@H]3OC(=O)N(CCc4ccccn4)[C@@H]3C1)CCC2
InChIInChI=1S/C23H27N3O3/c1-28-21-12-17-6-4-5-16(17)11-18(21)13-25-14-20-22(15-25)29-23(27)26(20)10-8-19-7-2-3-9-24-19/h2-3,7,9,11-12,20,22H,4-6,8,10,13-15H2,1H3/t20-,22+/m1/s1
InChIKeyCKQWOXCTJAIKPB-IRLDBZIGSA-N
MW393.49 g/mol
LogP2.83
Rot. Bonds6

About (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 133135026) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID133135026
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1cc2c(cc1CN1C[C@@H]3OC(=O)N(CCc4ccccn4)[C@@H]3C1)CCC2
InChIInChI=1S/C23H27N3O3/c1-28-21-12-17-6-4-5-16(17)11-18(21)13-25-14-20-22(15-25)29-23(27)26(20)10-8-19-7-2-3-9-24-19/h2-3,7,9,11-12,20,22H,4-6,8,10,13-15H2,1H3/t20-,22+/m1/s1
InChIKeyCKQWOXCTJAIKPB-IRLDBZIGSA-N
XLogP2.83
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aR,6aS)-5-[(5-ethylfuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133135505
(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56753125
(2R)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-phenylpiperazine
CID 100597337
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133115140
(3aR,6aS)-5-[(1-ethylimidazol-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133124540
(4aS,8aR)-6-[(4-methoxy-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732395
(3S,4R)-1-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120769872
(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28925110
N-[6-[4-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]morpholin-2-yl]-3-pyridinyl]pyrimidin-2-amine
CID 127249193
2-[(4aR,7aS)-3-oxo-6-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775372
2-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-isoindol-4-one
CID 83208014
1-[(3R,4R)-4-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706006

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 133135026) is (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1cc2c(cc1CN1C[C@@H]3OC(=O)N(CCc4ccccn4)[C@@H]3C1)CCC2.
What is the InChIKey of (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is CKQWOXCTJAIKPB-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-28-21-12-17-6-4-5-16(17)11-18(21)13-25-14-20-22(15-25)29-23(27)26(20)10-8-19-7-2-3-9-24-19/h2-3,7,9,11-12,20,22H,4-6,8,10,13-15H2,1H3/t20-,22+/m1/s1.
What are the key properties of (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 393.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 133135026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).