[(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

C36H36N3O5+ — CID 87066256

IUPAC[(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
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)Nc3cc(CCC(=O)Nc4ccc5cc(C=O)ccc5c4)ccc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C36H35N3O5/c1-39(2)31-19-28(20-32(39)35-34(31)44-35)43-36(42)38-30-17-22(9-14-29(30)24-6-4-3-5-7-24)10-15-33(41)37-27-13-12-25-16-23(21-40)8-11-26(25)18-27/h3-9,11-14,16-18,21,28,31-32,34-35H,10,15,19-20H2,1-2H3,(H-,37,38,40,41,42)/p+1/t28?,31-,32+,34-,35+
InChIKeyQNDJCPIMCOZZTJ-FBLQAJTLSA-O
MW590.70 g/mol
LogP6.20
Rot. Bonds8

About [(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

[(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 (PubChem CID 87066256) has the molecular formula C36H36N3O5+ and a molecular weight of 590.70 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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate.

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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
PubChem CID87066256
Molecular FormulaC36H36N3O5+
Molecular Weight590.70 g/mol
Exact Mass590.26
IUPAC Name[(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
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)Nc3cc(CCC(=O)Nc4ccc5cc(C=O)ccc5c4)ccc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C36H35N3O5/c1-39(2)31-19-28(20-32(39)35-34(31)44-35)43-36(42)38-30-17-22(9-14-29(30)24-6-4-3-5-7-24)10-15-33(41)37-27-13-12-25-16-23(21-40)8-11-26(25)18-27/h3-9,11-14,16-18,21,28,31-32,34-35H,10,15,19-20H2,1-2H3,(H-,37,38,40,41,42)/p+1/t28?,31-,32+,34-,35+
InChIKeyQNDJCPIMCOZZTJ-FBLQAJTLSA-O
XLogP6.20
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.20
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'}

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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)-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-[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-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597802
[(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
[(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-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
[(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
[(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
(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 [(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?
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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 87066256) is [(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.
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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate?
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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate is C[N+]1(C)[C@@H]2CC(OC(=O)Nc3cc(CCC(=O)Nc4ccc5cc(C=O)ccc5c4)ccc3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.
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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The InChIKey is QNDJCPIMCOZZTJ-FBLQAJTLSA-O. The full InChI is InChI=1S/C36H35N3O5/c1-39(2)31-19-28(20-32(39)35-34(31)44-35)43-36(42)38-30-17-22(9-14-29(30)24-6-4-3-5-7-24)10-15-33(41)37-27-13-12-25-16-23(21-40)8-11-26(25)18-27/h3-9,11-14,16-18,21,28,31-32,34-35H,10,15,19-20H2,1-2H3,(H-,37,38,40,41,42)/p+1/t28?,31-,32+,34-,35+.
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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate?
[(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 has a molecular weight of 590.70 g/mol, XLogP of 6.20, 8 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-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 87066256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).