7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C26H36N2O8 — CID 143189215

IUPAC7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC(c3ccc(OCCO)cc3)=C(C(=O)O)C(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O8/c1-25(2,3)35-23(32)27-14-17-13-19(16-7-9-18(10-8-16)34-12-11-29)21(22(30)31)20(15-27)28(17)24(33)36-26(4,5)6/h7-10,17,20,29H,11-15H2,1-6H3,(H,30,31)
InChIKeySFDPWOPFIABBFM-UHFFFAOYSA-N
MW504.58 g/mol
LogP3.52
Rot. Bonds5

About 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 143189215) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
PubChem CID143189215
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Name7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC(c3ccc(OCCO)cc3)=C(C(=O)O)C(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O8/c1-25(2,3)35-23(32)27-14-17-13-19(16-7-9-18(10-8-16)34-12-11-29)21(22(30)31)20(15-27)28(17)24(33)36-26(4,5)6/h7-10,17,20,29H,11-15H2,1-6H3,(H,30,31)
InChIKeySFDPWOPFIABBFM-UHFFFAOYSA-N
XLogP3.52
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 69147092
8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 86612948
7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 86637068
6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 69148878
3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid
CID 90741579
3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[[(2R)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 142670213
(6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid
CID 69424184
3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
CID 86637064
(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
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
6-O-benzyl 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
CID 142670360
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The IUPAC name of 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 143189215) is 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.
What is the SMILES notation for 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The canonical SMILES for 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC(c3ccc(OCCO)cc3)=C(C(=O)O)C(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The InChIKey is SFDPWOPFIABBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O8/c1-25(2,3)35-23(32)27-14-17-13-19(16-7-9-18(10-8-16)34-12-11-29)21(22(30)31)20(15-27)28(17)24(33)36-26(4,5)6/h7-10,17,20,29H,11-15H2,1-6H3,(H,30,31).
What are the key properties of 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 504.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 143189215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).