benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C26H25NO5 — CID 118131198

IUPACbenzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(O)c1oc(=O)c2ccccc2c1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C26H25NO5/c1-16(28)24-23(21-9-5-6-10-22(21)25(29)32-24)18-13-19-11-12-20(14-18)27(19)26(30)31-15-17-7-3-2-4-8-17/h2-10,13,16,19-20,28H,11-12,14-15H2,1H3
InChIKeyKBQMGGHVYWRNME-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.80
Rot. Bonds4

About benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 118131198) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID118131198
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Namebenzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(O)c1oc(=O)c2ccccc2c1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C26H25NO5/c1-16(28)24-23(21-9-5-6-10-22(21)25(29)32-24)18-13-19-11-12-20(14-18)27(19)26(30)31-15-17-7-3-2-4-8-17/h2-10,13,16,19-20,28H,11-12,14-15H2,1H3
InChIKeyKBQMGGHVYWRNME-UHFFFAOYSA-N
XLogP4.80
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 70243109
benzyl 3-(5-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969879
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl 3-(3-methylsulfanylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969693
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 118131198) is benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(O)c1oc(=O)c2ccccc2c1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is KBQMGGHVYWRNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-16(28)24-23(21-9-5-6-10-22(21)25(29)32-24)18-13-19-11-12-20(14-18)27(19)26(30)31-15-17-7-3-2-4-8-17/h2-10,13,16,19-20,28H,11-12,14-15H2,1H3.
What are the key properties of benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 118131198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).