(3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C17H23N5O2 — CID 98819753

IUPAC(3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1noc(C)c1CN1C[C@@H]2CCN(c3cnn(C)c3)C(=O)[C@H]2C1
InChIInChI=1S/C17H23N5O2/c1-11-15(12(2)24-19-11)9-21-7-13-4-5-22(17(23)16(13)10-21)14-6-18-20(3)8-14/h6,8,13,16H,4-5,7,9-10H2,1-3H3/t13-,16-/m0/s1
InChIKeyCBHZPXCVQQMGKM-BBRMVZONSA-N
MW329.40 g/mol
LogP1.51
Rot. Bonds3

About (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 98819753) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID98819753
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1noc(C)c1CN1C[C@@H]2CCN(c3cnn(C)c3)C(=O)[C@H]2C1
InChIInChI=1S/C17H23N5O2/c1-11-15(12(2)24-19-11)9-21-7-13-4-5-22(17(23)16(13)10-21)14-6-18-20(3)8-14/h6,8,13,16H,4-5,7,9-10H2,1-3H3/t13-,16-/m0/s1
InChIKeyCBHZPXCVQQMGKM-BBRMVZONSA-N
XLogP1.51
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131644283
(3S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 95898562
(3aS,6aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124835135
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155838209
(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155842216
4-[(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 75461514
(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124797364
3,5-dimethyl-4-[[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole
CID 131697561
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 56828639
4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124834944
cyclopropyl-[(2R)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95354750
4-[[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 86773638

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 98819753) is (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1noc(C)c1CN1C[C@@H]2CCN(c3cnn(C)c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is CBHZPXCVQQMGKM-BBRMVZONSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11-15(12(2)24-19-11)9-21-7-13-4-5-22(17(23)16(13)10-21)14-6-18-20(3)8-14/h6,8,13,16H,4-5,7,9-10H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 329.40 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 98819753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).