(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid

C28H25N3O5 — CID 118427604

IUPAC(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H25N3O5/c32-26(19-10-13-21(14-11-19)36-17-18-6-2-1-3-7-18)23-15-12-20(25(23)28(34)35)16-31-27(33)22-8-4-5-9-24(22)29-30-31/h1-11,13-14,20,23,25H,12,15-17H2,(H,34,35)/t20-,23-,25-/m1/s1
InChIKeyDMKIAFOTGPAXTB-QFZRFWILSA-N
MW483.52 g/mol
LogP3.98
Rot. Bonds8

About (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid

(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 118427604) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid
PubChem CID118427604
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H25N3O5/c32-26(19-10-13-21(14-11-19)36-17-18-6-2-1-3-7-18)23-15-12-20(25(23)28(34)35)16-31-27(33)22-8-4-5-9-24(22)29-30-31/h1-11,13-14,20,23,25H,12,15-17H2,(H,34,35)/t20-,23-,25-/m1/s1
InChIKeyDMKIAFOTGPAXTB-QFZRFWILSA-N
XLogP3.98
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid
CID 123653390
2-[4-[2-(oxan-4-yl)ethoxy]benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123493710
2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid
CID 123559213
2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 123657866
(1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 118428079
2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 129088965
2-trimethylsilylethyl 2-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylate
CID 140768523
(1S,2S,5R)-2-[4-[[3-(methoxycarbonylamino)phenyl]methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 118427789
2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 123958195
2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 126482078
(1R,2S,5R)-2-methyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 144936453
2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 123853911

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid (CID 118427604) is (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is DMKIAFOTGPAXTB-QFZRFWILSA-N. The full InChI is InChI=1S/C28H25N3O5/c32-26(19-10-13-21(14-11-19)36-17-18-6-2-1-3-7-18)23-15-12-20(25(23)28(34)35)16-31-27(33)22-8-4-5-9-24(22)29-30-31/h1-11,13-14,20,23,25H,12,15-17H2,(H,34,35)/t20-,23-,25-/m1/s1.
What are the key properties of (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid?
(1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 483.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-(4-phenylmethoxybenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118427604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).