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

C22H29N3O3 — CID 40587798

IUPAC(4aS,7aR)-5-(cyclohexanecarbonyl)-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)C4CCCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C22H29N3O3/c1-14(2)15-8-10-17(11-9-15)25-21(27)19-18(23-22(25)28)12-13-24(19)20(26)16-6-4-3-5-7-16/h8-11,14,16,18-19H,3-7,12-13H2,1-2H3,(H,23,28)/t18-,19+/m1/s1
InChIKeyXMLVYPRRNJXTJA-MOPGFXCFSA-N
MW383.49 g/mol
LogP3.42
Rot. Bonds3

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

(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 40587798) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (4aS,7aR)-5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID40587798
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(4aS,7aR)-5-(cyclohexanecarbonyl)-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)C4CCCCC4)[C@@H]3C2=O)cc1
InChIInChI=1S/C22H29N3O3/c1-14(2)15-8-10-17(11-9-15)25-21(27)19-18(23-22(25)28)12-13-24(19)20(26)16-6-4-3-5-7-16/h8-11,14,16,18-19H,3-7,12-13H2,1-2H3,(H,23,28)/t18-,19+/m1/s1
InChIKeyXMLVYPRRNJXTJA-MOPGFXCFSA-N
XLogP3.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aR)-5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 40587798) is (4aS,7aR)-5-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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)C4CCCCC4)[C@@H]3C2=O)cc1.
What is the InChIKey of (4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XMLVYPRRNJXTJA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-14(2)15-8-10-17(11-9-15)25-21(27)19-18(23-22(25)28)12-13-24(19)20(26)16-6-4-3-5-7-16/h8-11,14,16,18-19H,3-7,12-13H2,1-2H3,(H,23,28)/t18-,19+/m1/s1.
What are the key properties of (4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 383.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(cyclohexanecarbonyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 40587798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).