3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

C28H40N2O6 — CID 74333798

IUPAC3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC(=O)CCCCC(C)C1CC(O)C(C)C(=O)NC(Cc2ccccc2)C(=O)N2CCCC2C(=O)O1
InChIInChI=1S/C28H40N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18,20,22-25,32H,7-11,14-17H2,1-3H3,(H,29,33)
InChIKeyAOQQOEQINNPMNK-UHFFFAOYSA-N
MW500.64 g/mol
LogP2.80
Rot. Bonds8

About 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (PubChem CID 74333798) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione.

Molecular Properties

Compound Name3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
PubChem CID74333798
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC(=O)CCCCC(C)C1CC(O)C(C)C(=O)NC(Cc2ccccc2)C(=O)N2CCCC2C(=O)O1
InChIInChI=1S/C28H40N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18,20,22-25,32H,7-11,14-17H2,1-3H3,(H,29,33)
InChIKeyAOQQOEQINNPMNK-UHFFFAOYSA-N
XLogP2.80
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726733
6-benzyl-10-hydroxy-4,9-dimethyl-3-(2-methylpropyl)-12-[7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]-1-oxa-4,7-diazacyclododecane-2,5,8-trione
CID 163170430
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
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CID 25058996
(7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 146682068
(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160882
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CID 7156119
6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
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(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296399
N-[1-[[3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
CID 78136473

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The IUPAC name of 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (CID 74333798) is 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione.
What is the SMILES notation for 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The canonical SMILES for 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione is CC(=O)CCCCC(C)C1CC(O)C(C)C(=O)NC(Cc2ccccc2)C(=O)N2CCCC2C(=O)O1.
What is the InChIKey of 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The InChIKey is AOQQOEQINNPMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18,20,22-25,32H,7-11,14-17H2,1-3H3,(H,29,33).
What are the key properties of 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione has a molecular weight of 500.64 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione is sourced from PubChem (CID 74333798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).