[(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

C36H37N3O5 — CID 87066138

IUPAC[(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
SMILESCN1[C@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc5cc(CO)ccc5c4)cc3-c3ccccc3)C[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C36H37N3O5/c1-39-31-19-28(20-32(39)35-34(31)44-35)43-36(42)38-30-15-11-22(17-29(30)24-7-3-2-4-8-24)6-5-9-33(41)37-27-14-13-25-16-23(21-40)10-12-26(25)18-27/h2-4,7-8,10-18,28,31-32,34-35,40H,5-6,9,19-21H2,1H3,(H,37,41)(H,38,42)/t28?,31-,32-,34-,35+/m0/s1
InChIKeyWVCIIOCBYFIYOO-WLIFSBKBSA-N
MW591.71 g/mol
LogP6.12
Rot. Bonds9

About [(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

[(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 (PubChem CID 87066138) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87066138
Molecular FormulaC36H37N3O5
Molecular Weight591.71 g/mol
Exact Mass591.27
IUPAC Name[(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
SMILESCN1[C@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc5cc(CO)ccc5c4)cc3-c3ccccc3)C[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C36H37N3O5/c1-39-31-19-28(20-32(39)35-34(31)44-35)43-36(42)38-30-15-11-22(17-29(30)24-7-3-2-4-8-24)6-5-9-33(41)37-27-14-13-25-16-23(21-40)10-12-26(25)18-27/h2-4,7-8,10-18,28,31-32,34-35,40H,5-6,9,19-21H2,1H3,(H,37,41)(H,38,42)/t28?,31-,32-,34-,35+/m0/s1
InChIKeyWVCIIOCBYFIYOO-WLIFSBKBSA-N
XLogP6.12
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87138789
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) N-[4-[4-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87138790
[(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,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
(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597622
(1-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
[(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
(1,1-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
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066277
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) N-[5-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87138778

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1[C@H]2CC(OC(=O)Nc3ccc(CCCC(=O)Nc4ccc5cc(CO)ccc5c4)cc3-c3ccccc3)C[C@H]1[C@H]1O[C@H]12.
What is the InChIKey of [(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?
The InChIKey is WVCIIOCBYFIYOO-WLIFSBKBSA-N. The full InChI is InChI=1S/C36H37N3O5/c1-39-31-19-28(20-32(39)35-34(31)44-35)43-36(42)38-30-15-11-22(17-29(30)24-7-3-2-4-8-24)6-5-9-33(41)37-27-14-13-25-16-23(21-40)10-12-26(25)18-27/h2-4,7-8,10-18,28,31-32,34-35,40H,5-6,9,19-21H2,1H3,(H,37,41)(H,38,42)/t28?,31-,32-,34-,35+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 591.71 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87066138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).