5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid

C20H25N3O5 — CID 163169593

IUPAC5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CCCC(=O)O)[C@H]3C2=O)cc1
InChIInChI=1S/C20H25N3O5/c1-12(2)13-6-8-14(9-7-13)23-19(27)18-15(21-20(23)28)10-11-22(18)16(24)4-3-5-17(25)26/h6-9,12,15,18H,3-5,10-11H2,1-2H3,(H,21,28)(H,25,26)/t15-,18-/m1/s1
InChIKeyUUWCLLHRJUKJIZ-CRAIPNDOSA-N
MW387.44 g/mol
LogP2.09
Rot. Bonds6

About 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid

5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid (PubChem CID 163169593) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
PubChem CID163169593
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CCCC(=O)O)[C@H]3C2=O)cc1
InChIInChI=1S/C20H25N3O5/c1-12(2)13-6-8-14(9-7-13)23-19(27)18-15(21-20(23)28)10-11-22(18)16(24)4-3-5-17(25)26/h6-9,12,15,18H,3-5,10-11H2,1-2H3,(H,21,28)(H,25,26)/t15-,18-/m1/s1
InChIKeyUUWCLLHRJUKJIZ-CRAIPNDOSA-N
XLogP2.09
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid (CID 163169593) is 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid is CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CCCC(=O)O)[C@H]3C2=O)cc1.
What is the InChIKey of 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid?
The InChIKey is UUWCLLHRJUKJIZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12(2)13-6-8-14(9-7-13)23-19(27)18-15(21-20(23)28)10-11-22(18)16(24)4-3-5-17(25)26/h6-9,12,15,18H,3-5,10-11H2,1-2H3,(H,21,28)(H,25,26)/t15-,18-/m1/s1.
What are the key properties of 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid?
5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid has a molecular weight of 387.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid is sourced from PubChem (CID 163169593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).