1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea

C23H28BrClN4O2 — CID 177340376

About 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea

1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea (PubChem CID 177340376) has the molecular formula C23H28BrClN4O2 and a molecular weight of 507.86 g/mol. Its IUPAC name is 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea
• PubChem CID: 177340376
• Molecular Formula: C23H28BrClN4O2
• Molecular Weight: 507.86 g/mol
• Exact Mass: 506.11
• IUPAC Name: 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea
• SMILES: CCCNC(=O)NC1CCN(C2CCc3cc(-c4cccc(Br)c4Cl)nc(OC)c32)C1
• InChI: InChI=1S/C23H28BrClN4O2/c1-3-10-26-23(30)27-15-9-11-29(13-15)19-8-7-14-12-18(28-22(31-2)20(14)19)16-5-4-6-17(24)21(16)25/h4-6,12,15,19H,3,7-11,13H2,1-2H3,(H2,26,27,30)
• InChIKey: AJAFYAHYYCQOII-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.86
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea?

The IUPAC name of 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea (CID 177340376) is 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea.

What is the SMILES notation for 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea?

The canonical SMILES for 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea is CCCNC(=O)NC1CCN(C2CCc3cc(-c4cccc(Br)c4Cl)nc(OC)c32)C1.

What is the InChIKey of 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea?

The InChIKey is AJAFYAHYYCQOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN4O2/c1-3-10-26-23(30)27-15-9-11-29(13-15)19-8-7-14-12-18(28-22(31-2)20(14)19)16-5-4-6-17(24)21(16)25/h4-6,12,15,19H,3,7-11,13H2,1-2H3,(H2,26,27,30).

What are the key properties of 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea?

1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea has a molecular weight of 507.86 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]-3-propylurea is sourced from PubChem (CID 177340376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).