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

C26H30ClIN2O2 — CID 127043227

IUPAC5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
SMILESCC[N+]1(CC2c3ccccc3CCN2C(=O)C2CC(=O)c3ccc(Cl)cc32)CCCC1.[I-]
InChIInChI=1S/C26H30ClN2O2.HI/c1-2-29(13-5-6-14-29)17-24-20-8-4-3-7-18(20)11-12-28(24)26(31)23-16-25(30)21-10-9-19(27)15-22(21)23;/h3-4,7-10,15,23-24H,2,5-6,11-14,16-17H2,1H3;1H/q+1;/p-1
InChIKeyJRPUSIZWGCLNJG-UHFFFAOYSA-M
MW564.90 g/mol
LogP1.77
Rot. Bonds4

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

5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide (PubChem CID 127043227) has the molecular formula C26H30ClIN2O2 and a molecular weight of 564.90 g/mol. Its IUPAC name is 5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide.

Molecular Properties

Compound Name5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
PubChem CID127043227
Molecular FormulaC26H30ClIN2O2
Molecular Weight564.90 g/mol
Exact Mass564.10
IUPAC Name5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
SMILESCC[N+]1(CC2c3ccccc3CCN2C(=O)C2CC(=O)c3ccc(Cl)cc32)CCCC1.[I-]
InChIInChI=1S/C26H30ClN2O2.HI/c1-2-29(13-5-6-14-29)17-24-20-8-4-3-7-18(20)11-12-28(24)26(31)23-16-25(30)21-10-9-19(27)15-22(21)23;/h3-4,7-10,15,23-24H,2,5-6,11-14,16-17H2,1H3;1H/q+1;/p-1
InChIKeyJRPUSIZWGCLNJG-UHFFFAOYSA-M
XLogP1.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.90
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide?
The IUPAC name of 5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide (CID 127043227) is 5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide.
What is the SMILES notation for 5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide?
The canonical SMILES for 5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide is CC[N+]1(CC2c3ccccc3CCN2C(=O)C2CC(=O)c3ccc(Cl)cc32)CCCC1.[I-].
What is the InChIKey of 5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide?
The InChIKey is JRPUSIZWGCLNJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30ClN2O2.HI/c1-2-29(13-5-6-14-29)17-24-20-8-4-3-7-18(20)11-12-28(24)26(31)23-16-25(30)21-10-9-19(27)15-22(21)23;/h3-4,7-10,15,23-24H,2,5-6,11-14,16-17H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide?
5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide has a molecular weight of 564.90 g/mol, XLogP of 1.77, 4 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-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide is sourced from PubChem (CID 127043227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).