N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide

C18H20INO5 — CID 10575812

IUPACN-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide
SMILESCOc1ccc([C@@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@@]24NC(C)=O)[C@H]3I)cc1OC
InChIInChI=1S/C18H20INO5/c1-8(21)20-18-11-7-10(15(19)16(11)25-17(18)22)14(18)9-4-5-12(23-2)13(6-9)24-3/h4-6,10-11,14-16H,7H2,1-3H3,(H,20,21)/t10-,11-,14+,15-,16-,18-/m0/s1
InChIKeyBPUSKXBUPHZYIP-FSIWNVAFSA-N
MW457.26 g/mol
LogP2.04
Rot. Bonds4

About N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide

N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide (PubChem CID 10575812) has the molecular formula C18H20INO5 and a molecular weight of 457.26 g/mol. Its IUPAC name is N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide
PubChem CID10575812
Molecular FormulaC18H20INO5
Molecular Weight457.26 g/mol
Exact Mass457.04
IUPAC NameN-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide
SMILESCOc1ccc([C@@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@@]24NC(C)=O)[C@H]3I)cc1OC
InChIInChI=1S/C18H20INO5/c1-8(21)20-18-11-7-10(15(19)16(11)25-17(18)22)14(18)9-4-5-12(23-2)13(6-9)24-3/h4-6,10-11,14-16H,7H2,1-3H3,(H,20,21)/t10-,11-,14+,15-,16-,18-/m0/s1
InChIKeyBPUSKXBUPHZYIP-FSIWNVAFSA-N
XLogP2.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-acetyl-5-(3,4-dimethoxyphenyl)oxolan-2-one
CID 71428897
methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
CID 90662250
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
(1R)-4-bromo-8-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134866742
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
CID 7347240
methyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 3103530
2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide
CID 110142482
methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11832704

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide?
The IUPAC name of N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide (CID 10575812) is N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide.
What is the SMILES notation for N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide?
The canonical SMILES for N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide is COc1ccc([C@@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@@]24NC(C)=O)[C@H]3I)cc1OC.
What is the InChIKey of N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide?
The InChIKey is BPUSKXBUPHZYIP-FSIWNVAFSA-N. The full InChI is InChI=1S/C18H20INO5/c1-8(21)20-18-11-7-10(15(19)16(11)25-17(18)22)14(18)9-4-5-12(23-2)13(6-9)24-3/h4-6,10-11,14-16H,7H2,1-3H3,(H,20,21)/t10-,11-,14+,15-,16-,18-/m0/s1.
What are the key properties of N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide?
N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide has a molecular weight of 457.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S,6R,7R,9S)-9-(3,4-dimethoxyphenyl)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl]acetamide is sourced from PubChem (CID 10575812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).