[(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate

C32H32ClIN3O5+ — CID 123371249

IUPAC[(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)[C@H]2C[C@H](OC(=O)Nc3cc(CCC(=O)Nc4ccc(C=O)c(Cl)c4)ccc3-c3ccccc3)C[C@@]1(I)[C@@H]1O[C@H]12
InChIInChI=1S/C32H31ClIN3O5/c1-37(2)27-16-23(17-32(37,34)30-29(27)42-30)41-31(40)36-26-14-19(8-12-24(26)20-6-4-3-5-7-20)9-13-28(39)35-22-11-10-21(18-38)25(33)15-22/h3-8,10-12,14-15,18,23,27,29-30H,9,13,16-17H2,1-2H3,(H-,35,36,38,39,40)/p+1/t23-,27-,29-,30+,32-/m0/s1
InChIKeyKZZDDTPPKNUHFZ-LVCOLXGBSA-O
MW700.98 g/mol
LogP6.46
Rot. Bonds8

About [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate

[(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 123371249) has the molecular formula C32H32ClIN3O5+ and a molecular weight of 700.98 g/mol. Its IUPAC name is [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name[(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
PubChem CID123371249
Molecular FormulaC32H32ClIN3O5+
Molecular Weight700.98 g/mol
Exact Mass700.11
IUPAC Name[(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)[C@H]2C[C@H](OC(=O)Nc3cc(CCC(=O)Nc4ccc(C=O)c(Cl)c4)ccc3-c3ccccc3)C[C@@]1(I)[C@@H]1O[C@H]12
InChIInChI=1S/C32H31ClIN3O5/c1-37(2)27-16-23(17-32(37,34)30-29(27)42-30)41-31(40)36-26-14-19(8-12-24(26)20-6-4-3-5-7-20)9-13-28(39)35-22-11-10-21(18-38)25(33)15-22/h3-8,10-12,14-15,18,23,27,29-30H,9,13,16-17H2,1-2H3,(H-,35,36,38,39,40)/p+1/t23-,27-,29-,30+,32-/m0/s1
InChIKeyKZZDDTPPKNUHFZ-LVCOLXGBSA-O
XLogP6.46
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate with MolForge

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Related Compounds

[(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 123279220
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066256
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(4-formyl-2-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066318
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87138774
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 66597079
(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283667
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066144
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283684
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597802
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-(4-formyl-2-methylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 87138818
(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283655
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066199

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?
The IUPAC name of [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate (CID 123371249) is [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate is C[N+]1(C)[C@H]2C[C@H](OC(=O)Nc3cc(CCC(=O)Nc4ccc(C=O)c(Cl)c4)ccc3-c3ccccc3)C[C@@]1(I)[C@@H]1O[C@H]12.
What is the InChIKey of [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?
The InChIKey is KZZDDTPPKNUHFZ-LVCOLXGBSA-O. The full InChI is InChI=1S/C32H31ClIN3O5/c1-37(2)27-16-23(17-32(37,34)30-29(27)42-30)41-31(40)36-26-14-19(8-12-24(26)20-6-4-3-5-7-20)9-13-28(39)35-22-11-10-21(18-38)25(33)15-22/h3-8,10-12,14-15,18,23,27,29-30H,9,13,16-17H2,1-2H3,(H-,35,36,38,39,40)/p+1/t23-,27-,29-,30+,32-/m0/s1.
What are the key properties of [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?
[(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 700.98 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,7S)-1-iodo-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(3-chloro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 123371249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).