3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea

C35H34N4O3 — CID 5058022

About 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea

3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea (PubChem CID 5058022) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
• PubChem CID: 5058022
• Molecular Formula: C35H34N4O3
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.26
• IUPAC Name: 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea
• SMILES: CC(C)N(CC(=O)N1CCn2cccc2C1c1cccc(Oc2ccccc2)c1)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C35H34N4O3/c1-25(2)39(35(41)36-31-18-9-12-26-11-6-7-17-30(26)31)24-33(40)38-22-21-37-20-10-19-32(37)34(38)27-13-8-16-29(23-27)42-28-14-4-3-5-15-28/h3-20,23,25,34H,21-22,24H2,1-2H3,(H,36,41)
• InChIKey: ADITWNGNTRAMDN-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea?

The IUPAC name of 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea (CID 5058022) is 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea.

What is the SMILES notation for 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea?

The canonical SMILES for 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea is CC(C)N(CC(=O)N1CCn2cccc2C1c1cccc(Oc2ccccc2)c1)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea?

The InChIKey is ADITWNGNTRAMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O3/c1-25(2)39(35(41)36-31-18-9-12-26-11-6-7-17-30(26)31)24-33(40)38-22-21-37-20-10-19-32(37)34(38)27-13-8-16-29(23-27)42-28-14-4-3-5-15-28/h3-20,23,25,34H,21-22,24H2,1-2H3,(H,36,41).

What are the key properties of 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea?

3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea has a molecular weight of 558.68 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-1-yl-1-[2-oxo-2-[1-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 5058022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).