(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

C37H36N2O6 — CID 90200808

IUPAC(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
SMILESO=Cc1cccc(COC(=O)c2ccc(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)c1
InChIInChI=1S/C37H36N2O6/c40-23-27-6-4-7-28(20-27)25-44-36(41)31-14-12-26(13-15-31)24-43-33-11-5-10-32(21-33)35(30-8-2-1-3-9-30)38-37(42)45-34-22-39-18-16-29(34)17-19-39/h1-15,20-21,23,29,34-35H,16-19,22,24-25H2,(H,38,42)/t34-,35?/m0/s1
InChIKeyWINZQHGLWKHKQY-SFCXHYMASA-N
MW604.70 g/mol
LogP6.34
Rot. Bonds11

About (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90200808) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
PubChem CID90200808
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Name(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
SMILESO=Cc1cccc(COC(=O)c2ccc(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)c1
InChIInChI=1S/C37H36N2O6/c40-23-27-6-4-7-28(20-27)25-44-36(41)31-14-12-26(13-15-31)24-43-33-11-5-10-32(21-33)35(30-8-2-1-3-9-30)38-37(42)45-34-22-39-18-16-29(34)17-19-39/h1-15,20-21,23,29,34-35H,16-19,22,24-25H2,(H,38,42)/t34-,35?/m0/s1
InChIKeyWINZQHGLWKHKQY-SFCXHYMASA-N
XLogP6.34
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90198162
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
CID 90198172
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid
CID 71257162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90203159
5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200527
5-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200528
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 141471799
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
CID 144855391
[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenyl] 3-(aminomethyl)benzoate
CID 118137129

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The IUPAC name of (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 90200808) is (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The canonical SMILES for (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is O=Cc1cccc(COC(=O)c2ccc(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)c1.
What is the InChIKey of (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
The InChIKey is WINZQHGLWKHKQY-SFCXHYMASA-N. The full InChI is InChI=1S/C37H36N2O6/c40-23-27-6-4-7-28(20-27)25-44-36(41)31-14-12-26(13-15-31)24-43-33-11-5-10-32(21-33)35(30-8-2-1-3-9-30)38-37(42)45-34-22-39-18-16-29(34)17-19-39/h1-15,20-21,23,29,34-35H,16-19,22,24-25H2,(H,38,42)/t34-,35?/m0/s1.
What are the key properties of (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?
(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 604.70 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90200808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).