(1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C25H27N3O6 — CID 91019088

IUPAC(1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCN(CCc1ccccc1)C(=O)C1=C(c2ccc(O)cc2)C[C@@H]2CN(C(=O)O)C[C@H]1N2C(=O)O
InChIInChI=1S/C25H27N3O6/c1-26(12-11-16-5-3-2-4-6-16)23(30)22-20(17-7-9-19(29)10-8-17)13-18-14-27(24(31)32)15-21(22)28(18)25(33)34/h2-10,18,21,29H,11-15H2,1H3,(H,31,32)(H,33,34)/t18-,21-/m1/s1
InChIKeyJURNLOAXRPMKCC-WIYYLYMNSA-N
MW465.51 g/mol
LogP2.96
Rot. Bonds5

About (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

(1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 91019088) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
PubChem CID91019088
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name(1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCN(CCc1ccccc1)C(=O)C1=C(c2ccc(O)cc2)C[C@@H]2CN(C(=O)O)C[C@H]1N2C(=O)O
InChIInChI=1S/C25H27N3O6/c1-26(12-11-16-5-3-2-4-6-16)23(30)22-20(17-7-9-19(29)10-8-17)13-18-14-27(24(31)32)15-21(22)28(18)25(33)34/h2-10,18,21,29H,11-15H2,1H3,(H,31,32)(H,33,34)/t18-,21-/m1/s1
InChIKeyJURNLOAXRPMKCC-WIYYLYMNSA-N
XLogP2.96
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 142670149
(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylic acid
CID 91508116
7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 142670104
6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 142670172
(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 91459960
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910
(1R,5S)-3-acetyl-7-[4-[2-(3,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91213835
(1R,5S)-3-acetyl-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 90869176
(1R,5S)-3-acetyl-7-[4-[2-(2,5-dimethylphenoxy)ethyl]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 10099097
(1R,5S)-3-acetyl-7-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91225496
(1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91081540

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The IUPAC name of (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 91019088) is (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The canonical SMILES for (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is CN(CCc1ccccc1)C(=O)C1=C(c2ccc(O)cc2)C[C@@H]2CN(C(=O)O)C[C@H]1N2C(=O)O.
What is the InChIKey of (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The InChIKey is JURNLOAXRPMKCC-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-26(12-11-16-5-3-2-4-6-16)23(30)22-20(17-7-9-19(29)10-8-17)13-18-14-27(24(31)32)15-21(22)28(18)25(33)34/h2-10,18,21,29H,11-15H2,1H3,(H,31,32)(H,33,34)/t18-,21-/m1/s1.
What are the key properties of (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
(1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 91019088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).