[(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

C34H38IN3O5 — CID 87138818

IUPAC[(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
SMILESCc1cc(C=O)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)C)c1.[I-]
InChIInChI=1S/C34H37N3O5.HI/c1-21-16-23(20-38)13-15-27(21)35-31(39)11-7-8-22-12-14-26(24-9-5-4-6-10-24)28(17-22)36-34(40)41-25-18-29-32-33(42-32)30(19-25)37(29,2)3;/h4-6,9-10,12-17,20,25,29-30,32-33H,7-8,11,18-19H2,1-3H3,(H-,35,36,38,39,40);1H/t25?,29-,30+,32-,33+;
InChIKeyLRKZKIAMOORHNT-XVNCUOKTSA-N
MW695.60 g/mol
LogP2.75
Rot. Bonds9

About [(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

[(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 (PubChem CID 87138818) has the molecular formula C34H38IN3O5 and a molecular weight of 695.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87138818
Molecular FormulaC34H38IN3O5
Molecular Weight695.60 g/mol
Exact Mass695.19
IUPAC Name[(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
SMILESCc1cc(C=O)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)C)c1.[I-]
InChIInChI=1S/C34H37N3O5.HI/c1-21-16-23(20-38)13-15-27(21)35-31(39)11-7-8-22-12-14-26(24-9-5-4-6-10-24)28(17-22)36-34(40)41-25-18-29-32-33(42-32)30(19-25)37(29,2)3;/h4-6,9-10,12-17,20,25,29-30,32-33H,7-8,11,18-19H2,1-3H3,(H-,35,36,38,39,40);1H/t25?,29-,30+,32-,33+;
InChIKeyLRKZKIAMOORHNT-XVNCUOKTSA-N
XLogP2.75
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.60
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 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-[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-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066144
[(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-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87138774
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066265
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283660
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate;2,2,2-trifluoroacetate
CID 87069682
[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597660
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066199
[5-[(1R)-2-[[4-[4-[3-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxycarbonylamino]-4-phenylphenyl]butanoylamino]phenyl]methylamino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] 2,2,2-trifluoroacetate
CID 123656374
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283646
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
CID 141283640

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C=O)ccc1NC(=O)CCCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)C)c1.[I-].
What is the InChIKey of [(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?
The InChIKey is LRKZKIAMOORHNT-XVNCUOKTSA-N. The full InChI is InChI=1S/C34H37N3O5.HI/c1-21-16-23(20-38)13-15-27(21)35-31(39)11-7-8-22-12-14-26(24-9-5-4-6-10-24)28(17-22)36-34(40)41-25-18-29-32-33(42-32)30(19-25)37(29,2)3;/h4-6,9-10,12-17,20,25,29-30,32-33H,7-8,11,18-19H2,1-3H3,(H-,35,36,38,39,40);1H/t25?,29-,30+,32-,33+;.
What are the key properties of [(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?
[(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 has a molecular weight of 695.60 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87138818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).