5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide

C28H32BrClN2O2 — CID 127043037

About 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide

5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide (PubChem CID 127043037) has the molecular formula C28H32BrClN2O2 and a molecular weight of 543.93 g/mol. Its IUPAC name is 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide.

Molecular Properties

• Compound Name: 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
• PubChem CID: 127043037
• Molecular Formula: C28H32BrClN2O2
• Molecular Weight: 543.93 g/mol
• Exact Mass: 542.13
• IUPAC Name: 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
• SMILES: O=C1CC(C(=O)N2CCc3ccccc3C2C[N+]2(CC3CC3)CCCC2)c2cc(Cl)ccc21.[Br-]
• InChI: InChI=1S/C28H32ClN2O2.BrH/c29-21-9-10-23-24(15-21)25(16-27(23)32)28(33)30-12-11-20-5-1-2-6-22(20)26(30)18-31(13-3-4-14-31)17-19-7-8-19;/h1-2,5-6,9-10,15,19,25-26H,3-4,7-8,11-14,16-18H2;1H/q+1;/p-1
• InChIKey: NWPKPJZEMOXYHZ-UHFFFAOYSA-M
• XLogP: 2.16
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.93
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide?

The IUPAC name of 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide (CID 127043037) is 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide.

What is the SMILES notation for 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide?

The canonical SMILES for 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide is O=C1CC(C(=O)N2CCc3ccccc3C2C[N+]2(CC3CC3)CCCC2)c2cc(Cl)ccc21.[Br-].

What is the InChIKey of 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide?

The InChIKey is NWPKPJZEMOXYHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32ClN2O2.BrH/c29-21-9-10-23-24(15-21)25(16-27(23)32)28(33)30-12-11-20-5-1-2-6-22(20)26(30)18-31(13-3-4-14-31)17-19-7-8-19;/h1-2,5-6,9-10,15,19,25-26H,3-4,7-8,11-14,16-18H2;1H/q+1;/p-1.

What are the key properties of 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide?

5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide has a molecular weight of 543.93 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 127043037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).