3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea

C32H42N4O2 — CID 92950521

About 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea

3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea (PubChem CID 92950521) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea
• PubChem CID: 92950521
• Molecular Formula: C32H42N4O2
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.33
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea
• SMILES: CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C32H42N4O2/c1-7-17-35(32(38)33-30-26(22(2)3)10-8-11-27(30)23(4)5)21-29(37)36-20-19-34-18-9-12-28(34)31(36)25-15-13-24(6)14-16-25/h8-16,18,22-23,31H,7,17,19-21H2,1-6H3,(H,33,38)/t31-/m1/s1
• InChIKey: IWVCREQBZAJJPD-WJOKGBTCSA-N
• XLogP: 6.92
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea (CID 92950521) is 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea is CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea?

The InChIKey is IWVCREQBZAJJPD-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-7-17-35(32(38)33-30-26(22(2)3)10-8-11-27(30)23(4)5)21-29(37)36-20-19-34-18-9-12-28(34)31(36)25-15-13-24(6)14-16-25/h8-16,18,22-23,31H,7,17,19-21H2,1-6H3,(H,33,38)/t31-/m1/s1.

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea?

3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea has a molecular weight of 514.71 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-1-[2-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propylurea is sourced from PubChem (CID 92950521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).