[(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

C37H39IN3O5+ — CID 123279220

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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)[C@H]2C[C@H](OC(=O)Nc3cc(CCCC(=O)Nc4ccc5cc(CO)ccc5c4)ccc3-c3ccccc3)C[C@@]1(I)[C@@H]1O[C@H]12
InChIInChI=1S/C37H38IN3O5/c1-41(2)32-20-29(21-37(41,38)35-34(32)46-35)45-36(44)40-31-18-23(12-16-30(31)25-8-4-3-5-9-25)7-6-10-33(43)39-28-15-14-26-17-24(22-42)11-13-27(26)19-28/h3-5,8-9,11-19,29,32,34-35,42H,6-7,10,20-22H2,1-2H3,(H-,39,40,43,44)/p+1/t29-,32-,34-,35+,37-/m0/s1
InChIKeyQAIDLQWIYWTERP-NLUBALAESA-O
MW732.64 g/mol
LogP7.03
Rot. Bonds9

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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 123279220) has the molecular formula C37H39IN3O5+ and a molecular weight of 732.64 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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID123279220
Molecular FormulaC37H39IN3O5+
Molecular Weight732.64 g/mol
Exact Mass732.19
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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)[C@H]2C[C@H](OC(=O)Nc3cc(CCCC(=O)Nc4ccc5cc(CO)ccc5c4)ccc3-c3ccccc3)C[C@@]1(I)[C@@H]1O[C@H]12
InChIInChI=1S/C37H38IN3O5/c1-41(2)32-20-29(21-37(41,38)35-34(32)46-35)45-36(44)40-31-18-23(12-16-30(31)25-8-4-3-5-9-25)7-6-10-33(43)39-28-15-14-26-17-24(22-42)11-13-27(26)19-28/h3-5,8-9,11-19,29,32,34-35,42H,6-7,10,20-22H2,1-2H3,(H-,39,40,43,44)/p+1/t29-,32-,34-,35+,37-/m0/s1
InChIKeyQAIDLQWIYWTERP-NLUBALAESA-O
XLogP7.03
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.64
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Three-membered_heterocycle', '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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate with MolForge

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Related Compounds

[(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
[(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
[(1S,2S,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066138
(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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066256
(1-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
[(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
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 66597079
[(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
(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597622
[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 154486212

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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 123279220) 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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate is C[N+]1(C)[C@H]2C[C@H](OC(=O)Nc3cc(CCCC(=O)Nc4ccc5cc(CO)ccc5c4)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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is QAIDLQWIYWTERP-NLUBALAESA-O. The full InChI is InChI=1S/C37H38IN3O5/c1-41(2)32-20-29(21-37(41,38)35-34(32)46-35)45-36(44)40-31-18-23(12-16-30(31)25-8-4-3-5-9-25)7-6-10-33(43)39-28-15-14-26-17-24(22-42)11-13-27(26)19-28/h3-5,8-9,11-19,29,32,34-35,42H,6-7,10,20-22H2,1-2H3,(H-,39,40,43,44)/p+1/t29-,32-,34-,35+,37-/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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 732.64 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 123279220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).