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

C24H30N3O5- — CID 7156623

IUPAC2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)[O-])CCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H31N3O5/c1-15(2)16-5-7-17(8-6-16)27-22(31)21-18(25-23(27)32)9-12-26(21)19(28)13-24(14-20(29)30)10-3-4-11-24/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H,25,32)(H,29,30)/p-1/t18-,21+/m1/s1
InChIKeyQRJBAPXQBXYXHK-NQIIRXRSSA-M
MW440.52 g/mol
LogP1.93
Rot. Bonds6

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

2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate (PubChem CID 7156623) has the molecular formula C24H30N3O5- and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

Compound Name2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate
PubChem CID7156623
Molecular FormulaC24H30N3O5-
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)[O-])CCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C24H31N3O5/c1-15(2)16-5-7-17(8-6-16)27-22(31)21-18(25-23(27)32)9-12-26(21)19(28)13-24(14-20(29)30)10-3-4-11-24/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H,25,32)(H,29,30)/p-1/t18-,21+/m1/s1
InChIKeyQRJBAPXQBXYXHK-NQIIRXRSSA-M
XLogP1.93
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11886584
5-(4-tert-butylbenzoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454530
(4aS,7aR)-5-(3,3-dimethylbutanoyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11887628
2-[2-[3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetic acid
CID 78452131
4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid
CID 7165063
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163136175
5-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73134822
(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156691
(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 124878906
5-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73135287
(4aS,7aS)-3-(4-fluorophenyl)-5-(2-phenoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163130009

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate?
The IUPAC name of 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate (CID 7156623) is 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate.
What is the SMILES notation for 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate?
The canonical SMILES for 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate is CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)[O-])CCCC4)[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate?
The InChIKey is QRJBAPXQBXYXHK-NQIIRXRSSA-M. The full InChI is InChI=1S/C24H31N3O5/c1-15(2)16-5-7-17(8-6-16)27-22(31)21-18(25-23(27)32)9-12-26(21)19(28)13-24(14-20(29)30)10-3-4-11-24/h5-8,15,18,21H,3-4,9-14H2,1-2H3,(H,25,32)(H,29,30)/p-1/t18-,21+/m1/s1.
What are the key properties of 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate?
2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 440.52 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4aS,7aR)-2,4-dioxo-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 7156623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).