(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

C25H33N7O5 — CID 154569829

IUPAC(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
SMILESC[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(Cc3cnc[nH]3)C[C@H](CNC1=O)O2
InChIInChI=1S/C25H33N7O5/c1-16-23(34)27-10-19-12-32(11-18-9-26-15-28-18)13-21(37-19)24(35)30-20(8-17-6-4-3-5-7-17)25(36)31(2)14-22(33)29-16/h3-7,9,15-16,19-21H,8,10-14H2,1-2H3,(H,26,28)(H,27,34)(H,29,33)(H,30,35)/t16-,19+,20-,21-/m1/s1
InChIKeyJVXFBXKMWKIORU-UMSONDCASA-N
MW511.58 g/mol
LogP-1.20
Rot. Bonds4

About (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone (PubChem CID 154569829) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
PubChem CID154569829
Molecular FormulaC25H33N7O5
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Name(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
SMILESC[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(Cc3cnc[nH]3)C[C@H](CNC1=O)O2
InChIInChI=1S/C25H33N7O5/c1-16-23(34)27-10-19-12-32(11-18-9-26-15-28-18)13-21(37-19)24(35)30-20(8-17-6-4-3-5-7-17)25(36)31(2)14-22(33)29-16/h3-7,9,15-16,19-21H,8,10-14H2,1-2H3,(H,26,28)(H,27,34)(H,29,33)(H,30,35)/t16-,19+,20-,21-/m1/s1
InChIKeyJVXFBXKMWKIORU-UMSONDCASA-N
XLogP-1.20
TPSA148.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(1R,4R,10R,14S)-4-benzyl-16-(cyclopropylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154567884
(1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
CID 155971448
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154571194
(1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154564416
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
CID 163334888
(1R,4R,10S,14S)-4-benzyl-16-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569274
(1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154570461
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
CID 154924258
(1R,4R,10S,14R)-4-benzyl-6-methyl-16-(1-methyl-3-phenylpyrazole-5-carbonyl)-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154565548
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(2-phenyl-1,3-thiazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569375
4-benzyl-1-(1H-imidazol-5-ylmethyl)piperidine
CID 141030931
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003

Frequently Asked Questions

What is the IUPAC name of (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The IUPAC name of (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone (CID 154569829) is (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone.
What is the SMILES notation for (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The canonical SMILES for (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone is C[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(Cc3cnc[nH]3)C[C@H](CNC1=O)O2.
What is the InChIKey of (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The InChIKey is JVXFBXKMWKIORU-UMSONDCASA-N. The full InChI is InChI=1S/C25H33N7O5/c1-16-23(34)27-10-19-12-32(11-18-9-26-15-28-18)13-21(37-19)24(35)30-20(8-17-6-4-3-5-7-17)25(36)31(2)14-22(33)29-16/h3-7,9,15-16,19-21H,8,10-14H2,1-2H3,(H,26,28)(H,27,34)(H,29,33)(H,30,35)/t16-,19+,20-,21-/m1/s1.
What are the key properties of (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone has a molecular weight of 511.58 g/mol, XLogP of -1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone is sourced from PubChem (CID 154569829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).