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

C21H27N3O3 — CID 7156599

IUPAC(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H27N3O3/c1-13(2)14-7-9-16(10-8-14)24-20(26)18-17(22-21(24)27)11-12-23(18)19(25)15-5-3-4-6-15/h7-10,13,15,17-18H,3-6,11-12H2,1-2H3,(H,22,27)/t17-,18+/m1/s1
InChIKeyPJCGAXQBEAVSAY-MSOLQXFVSA-N
MW369.47 g/mol
LogP3.03
Rot. Bonds3

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

(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 7156599) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID7156599
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H27N3O3/c1-13(2)14-7-9-16(10-8-14)24-20(26)18-17(22-21(24)27)11-12-23(18)19(25)15-5-3-4-6-15/h7-10,13,15,17-18H,3-6,11-12H2,1-2H3,(H,22,27)/t17-,18+/m1/s1
InChIKeyPJCGAXQBEAVSAY-MSOLQXFVSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 7156599) is (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)C4CCCC4)[C@@H]3C2=O)cc1.
What is the InChIKey of (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PJCGAXQBEAVSAY-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13(2)14-7-9-16(10-8-14)24-20(26)18-17(22-21(24)27)11-12-23(18)19(25)15-5-3-4-6-15/h7-10,13,15,17-18H,3-6,11-12H2,1-2H3,(H,22,27)/t17-,18+/m1/s1.
What are the key properties of (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 369.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(cyclopentanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7156599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).