(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C30H34ClN3O3 — CID 130430287

About (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 130430287) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

• Compound Name: (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• PubChem CID: 130430287
• Molecular Formula: C30H34ClN3O3
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.23
• IUPAC Name: (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• SMILES: Cc1cc(C)cc(C2(C(Cl)c3nc(=O)c(OCc4ccccc4)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1
• InChI: InChI=1S/C30H34ClN3O3/c1-19-14-20(2)16-23(15-19)30(12-8-9-13-30)26(31)27-32-28(35)25(37-18-22-10-6-5-7-11-22)24-29(36)33(4)21(3)17-34(24)27/h5-7,10-11,14-16,21,26H,8-9,12-13,17-18H2,1-4H3/t21-,26?/m0/s1
• InChIKey: XPGSGFLXWHMNEO-GVNKFJBHSA-N
• XLogP: 5.71
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The IUPAC name of (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 130430287) is (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

What is the SMILES notation for (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The canonical SMILES for (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is Cc1cc(C)cc(C2(C(Cl)c3nc(=O)c(OCc4ccccc4)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1.

What is the InChIKey of (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The InChIKey is XPGSGFLXWHMNEO-GVNKFJBHSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c1-19-14-20(2)16-23(15-19)30(12-8-9-13-30)26(31)27-32-28(35)25(37-18-22-10-6-5-7-11-22)24-29(36)33(4)21(3)17-34(24)27/h5-7,10-11,14-16,21,26H,8-9,12-13,17-18H2,1-4H3/t21-,26?/m0/s1.

What are the key properties of (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 520.07 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 130430287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).