[(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

C33H36N3O5+ — CID 87066318

IUPAC[(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
SMILESCc1cc(C=O)ccc1NC(=O)CCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)C)c1
InChIInChI=1S/C33H35N3O5/c1-20-15-22(19-37)10-13-26(20)34-30(38)14-11-21-9-12-25(23-7-5-4-6-8-23)27(16-21)35-33(39)40-24-17-28-31-32(41-31)29(18-24)36(28,2)3/h4-10,12-13,15-16,19,24,28-29,31-32H,11,14,17-18H2,1-3H3,(H-,34,35,37,38,39)/p+1/t24?,28-,29+,31-,32+
InChIKeyQJZNFJBIZCFOQS-MJVAPLCMSA-O
MW554.67 g/mol
LogP5.35
Rot. Bonds8

About [(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

[(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 (PubChem CID 87066318) has the molecular formula C33H36N3O5+ and a molecular weight of 554.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87066318
Molecular FormulaC33H36N3O5+
Molecular Weight554.67 g/mol
Exact Mass554.26
IUPAC Name[(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
SMILESCc1cc(C=O)ccc1NC(=O)CCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)C)c1
InChIInChI=1S/C33H35N3O5/c1-20-15-22(19-37)10-13-26(20)34-30(38)14-11-21-9-12-25(23-7-5-4-6-8-23)27(16-21)35-33(39)40-24-17-28-31-32(41-31)29(18-24)36(28,2)3/h4-10,12-13,15-16,19,24,28-29,31-32H,11,14,17-18H2,1-3H3,(H-,34,35,37,38,39)/p+1/t24?,28-,29+,31-,32+
InChIKeyQJZNFJBIZCFOQS-MJVAPLCMSA-O
XLogP5.35
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066144
[(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)-9,9-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
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066199
[(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-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283610
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-(4-formyl-N-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066286
[(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
[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-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066355

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C=O)ccc1NC(=O)CCc1ccc(-c2ccccc2)c(NC(=O)OC2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)C)c1.
What is the InChIKey of [(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?
The InChIKey is QJZNFJBIZCFOQS-MJVAPLCMSA-O. The full InChI is InChI=1S/C33H35N3O5/c1-20-15-22(19-37)10-13-26(20)34-30(38)14-11-21-9-12-25(23-7-5-4-6-8-23)27(16-21)35-33(39)40-24-17-28-31-32(41-31)29(18-24)36(28,2)3/h4-10,12-13,15-16,19,24,28-29,31-32H,11,14,17-18H2,1-3H3,(H-,34,35,37,38,39)/p+1/t24?,28-,29+,31-,32+.
What are the key properties of [(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?
[(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 has a molecular weight of 554.67 g/mol, XLogP of 5.35, 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)-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 is sourced from PubChem (CID 87066318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).