(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

C35H43N7O6 — CID 154565548

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3cc(-c4ccccc4)nn3C)C[C@@H](CNC1=O)O2
InChIInChI=1S/C35H43N7O6/c1-22(2)15-27-32(44)36-18-25-19-42(35(47)29-17-26(39-41(29)4)24-13-9-6-10-14-24)20-30(48-25)33(45)38-28(16-23-11-7-5-8-12-23)34(46)40(3)21-31(43)37-27/h5-14,17,22,25,27-28,30H,15-16,18-21H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t25-,27+,28-,30-/m1/s1
InChIKeyKSTWXQKRDHMFKI-XMABBMNZSA-N
MW657.77 g/mol
LogP1.14
Rot. Bonds6

About (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

(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 (PubChem CID 154565548) has the molecular formula C35H43N7O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154565548
Molecular FormulaC35H43N7O6
Molecular Weight657.77 g/mol
Exact Mass657.33
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3cc(-c4ccccc4)nn3C)C[C@@H](CNC1=O)O2
InChIInChI=1S/C35H43N7O6/c1-22(2)15-27-32(44)36-18-25-19-42(35(47)29-17-26(39-41(29)4)24-13-9-6-10-14-24)20-30(48-25)33(45)38-28(16-23-11-7-5-8-12-23)34(46)40(3)21-31(43)37-27/h5-14,17,22,25,27-28,30H,15-16,18-21H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t25-,27+,28-,30-/m1/s1
InChIKeyKSTWXQKRDHMFKI-XMABBMNZSA-N
XLogP1.14
TPSA154.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.77
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-(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)-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
(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,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,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,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,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
(1-methyl-3-phenylpyrazol-5-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594212
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131937140

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3cc(-c4ccccc4)nn3C)C[C@@H](CNC1=O)O2.
What is the InChIKey of (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?
The InChIKey is KSTWXQKRDHMFKI-XMABBMNZSA-N. The full InChI is InChI=1S/C35H43N7O6/c1-22(2)15-27-32(44)36-18-25-19-42(35(47)29-17-26(39-41(29)4)24-13-9-6-10-14-24)20-30(48-25)33(45)38-28(16-23-11-7-5-8-12-23)34(46)40(3)21-31(43)37-27/h5-14,17,22,25,27-28,30H,15-16,18-21H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t25-,27+,28-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 657.77 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154565548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).