1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione

C28H40N2O5 — CID 21363560

IUPAC1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione
SMILESCC(C)C1CCC(C)C(O)(C(=O)C(=O)N2C3CCCC2C(=O)N(CCOCc2ccccc2)C3)C1
InChIInChI=1S/C28H40N2O5/c1-19(2)22-13-12-20(3)28(34,16-22)25(31)27(33)30-23-10-7-11-24(30)26(32)29(17-23)14-15-35-18-21-8-5-4-6-9-21/h4-6,8-9,19-20,22-24,34H,7,10-18H2,1-3H3
InChIKeyRQYYKAIZLVILBR-UHFFFAOYSA-N
MW484.64 g/mol
LogP3.19
Rot. Bonds8

About 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione

1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione (PubChem CID 21363560) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione
PubChem CID21363560
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione
SMILESCC(C)C1CCC(C)C(O)(C(=O)C(=O)N2C3CCCC2C(=O)N(CCOCc2ccccc2)C3)C1
InChIInChI=1S/C28H40N2O5/c1-19(2)22-13-12-20(3)28(34,16-22)25(31)27(33)30-23-10-7-11-24(30)26(32)29(17-23)14-15-35-18-21-8-5-4-6-9-21/h4-6,8-9,19-20,22-24,34H,7,10-18H2,1-3H3
InChIKeyRQYYKAIZLVILBR-UHFFFAOYSA-N
XLogP3.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione with MolForge

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Related Compounds

2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 22987904
2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 22987899
1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 59099959
1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10142178
3-(hydroxymethyl)-1-(2-phenylmethoxyethyl)azetidin-2-one
CID 135122861
3-amino-1-(3-phenylmethoxypropyl)azetidin-2-one
CID 130948949
1-[(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 71662583
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
(1S,2S,5R)-2-methyl-1-(2-phenylethyl)-5-propan-2-ylcyclohexan-1-ol
CID 124768360
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
CID 168501625
1-methyl-3-(5-phenylmethoxypentan-2-yl)imidazolidin-2-one
CID 101464584

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione?
The IUPAC name of 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione (CID 21363560) is 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione?
The canonical SMILES for 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione is CC(C)C1CCC(C)C(O)(C(=O)C(=O)N2C3CCCC2C(=O)N(CCOCc2ccccc2)C3)C1.
What is the InChIKey of 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione?
The InChIKey is RQYYKAIZLVILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-19(2)22-13-12-20(3)28(34,16-22)25(31)27(33)30-23-10-7-11-24(30)26(32)29(17-23)14-15-35-18-21-8-5-4-6-9-21/h4-6,8-9,19-20,22-24,34H,7,10-18H2,1-3H3.
What are the key properties of 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione?
1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione has a molecular weight of 484.64 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione is sourced from PubChem (CID 21363560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).