6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

C17H24N4O3 — CID 97154208

IUPAC6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1CC(=O)N(C(C)(C)C)C1)C2
InChIInChI=1S/C17H24N4O3/c1-10-18-13-9-20(8-12(13)16(24)19(10)5)15(23)11-6-14(22)21(7-11)17(2,3)4/h11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyKGHCFIAOSOJSHX-NSHDSACASA-N
MW332.40 g/mol
LogP0.58
Rot. Bonds1

About 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 97154208) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID97154208
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1CC(=O)N(C(C)(C)C)C1)C2
InChIInChI=1S/C17H24N4O3/c1-10-18-13-9-20(8-12(13)16(24)19(10)5)15(23)11-6-14(22)21(7-11)17(2,3)4/h11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyKGHCFIAOSOJSHX-NSHDSACASA-N
XLogP0.58
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 118974124
5-Methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 118974363
5-Tert-butyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 132040866
4-Tert-butyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one
CID 132040868
Ethane;5-methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 145047544
6-Tert-butyl-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one;5-tert-butyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one;methane
CID 158157849
6-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 70766070
6-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 70784289
6-({1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinyl}carbonyl)-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72855234
6-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72873270
6-[(1-ethyl-5-oxo-3-pyrrolidinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72877565
6-[(1-isopropyl-4-piperidinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72926970

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (CID 97154208) is 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1CC(=O)N(C(C)(C)C)C1)C2.
What is the InChIKey of 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is KGHCFIAOSOJSHX-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N4O3/c1-10-18-13-9-20(8-12(13)16(24)19(10)5)15(23)11-6-14(22)21(7-11)17(2,3)4/h11H,6-9H2,1-5H3/t11-/m0/s1.
What are the key properties of 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 332.40 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-tert-butyl-5-oxopyrrolidine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 97154208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).