(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C18H21N3O3 — CID 163161894

IUPAC(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CCCC3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C18H21N3O3/c22-16(12-6-4-5-7-12)20-11-10-14-15(20)17(23)21(18(24)19-14)13-8-2-1-3-9-13/h1-3,8-9,12,14-15H,4-7,10-11H2,(H,19,24)/t14-,15-/m1/s1
InChIKeyRHLSZAXIMRGIRL-HUUCEWRRSA-N
MW327.38 g/mol
LogP1.90
Rot. Bonds2

About (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 163161894) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID163161894
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CCCC3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C18H21N3O3/c22-16(12-6-4-5-7-12)20-11-10-14-15(20)17(23)21(18(24)19-14)13-8-2-1-3-9-13/h1-3,8-9,12,14-15H,4-7,10-11H2,(H,19,24)/t14-,15-/m1/s1
InChIKeyRHLSZAXIMRGIRL-HUUCEWRRSA-N
XLogP1.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aR)-5-(cyclopentanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163136175
(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156691
(4aR,7aR)-5-benzoyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163166588
(4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11867422
(4aS,7aS)-3-(4-fluorophenyl)-5-(2-phenoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163130009
(4aS,8aS)-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 91738144
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
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetic acid
CID 7142981
(4aS,7aS)-3-(4-fluorophenyl)-5-(naphthalene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162807923
5-(2,2-dimethylpropanoyl)-3-(4-fluorophenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73135287
N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide
CID 3743516
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
CID 7156587

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 163161894) is (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=C1N[C@@H]2CCN(C(=O)C3CCCC3)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RHLSZAXIMRGIRL-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16(12-6-4-5-7-12)20-11-10-14-15(20)17(23)21(18(24)19-14)13-8-2-1-3-9-13/h1-3,8-9,12,14-15H,4-7,10-11H2,(H,19,24)/t14-,15-/m1/s1.
What are the key properties of (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 327.38 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163161894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).