N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide

C39H33IN4O5 — CID 121409782

About N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide (PubChem CID 121409782) has the molecular formula C39H33IN4O5 and a molecular weight of 764.62 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide
• PubChem CID: 121409782
• Molecular Formula: C39H33IN4O5
• Molecular Weight: 764.62 g/mol
• Exact Mass: 764.15
• IUPAC Name: N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide
• SMILES: C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cc[n+](C)cc3)c3ccccn13)OCO2.[I-]
• InChI: InChI=1S/C39H32N4O5.HI/c1-25-19-26-7-3-4-8-27(26)23-42(25)38(45)32-22-37-36(47-24-48-37)21-31(32)35-20-33(34-9-5-6-16-41(34)35)39(46)43(28-10-12-30(44)13-11-28)29-14-17-40(2)18-15-29;/h3-18,20-22,25H,19,23-24H2,1-2H3;1H/t25-;/m1./s1
• InChIKey: SFUAMSBCVQMGOX-VQIWEWKSSA-N
• XLogP: 3.43
• TPSA: 87.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.62
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide?

The IUPAC name of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide (CID 121409782) is N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide.

What is the SMILES notation for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide?

The canonical SMILES for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide is C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccc(O)cc3)c3cc[n+](C)cc3)c3ccccn13)OCO2.[I-].

What is the InChIKey of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide?

The InChIKey is SFUAMSBCVQMGOX-VQIWEWKSSA-N. The full InChI is InChI=1S/C39H32N4O5.HI/c1-25-19-26-7-3-4-8-27(26)23-42(25)38(45)32-22-37-36(47-24-48-37)21-31(32)35-20-33(34-9-5-6-16-41(34)35)39(46)43(28-10-12-30(44)13-11-28)29-14-17-40(2)18-15-29;/h3-18,20-22,25H,19,23-24H2,1-2H3;1H/t25-;/m1./s1.

What are the key properties of N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide?

N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide has a molecular weight of 764.62 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(1-methylpyridin-1-ium-4-yl)indolizine-1-carboxamide iodide is sourced from PubChem (CID 121409782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).