1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid

C35H40N2O5 — CID 71257162

IUPAC1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC(c1ccccc1)c1cccc(OCc2ccc(C3(C(=O)O)CCCCC3)cc2)c1)OC1CN2CCC1CC2
InChIInChI=1S/C35H40N2O5/c38-33(39)35(18-5-2-6-19-35)29-14-12-25(13-15-29)24-41-30-11-7-10-28(22-30)32(27-8-3-1-4-9-27)36-34(40)42-31-23-37-20-16-26(31)17-21-37/h1,3-4,7-15,22,26,31-32H,2,5-6,16-21,23-24H2,(H,36,40)(H,38,39)
InChIKeyLGQPZWJVFPZDJD-UHFFFAOYSA-N
MW568.71 g/mol
LogP6.46
Rot. Bonds9

About 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid

1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 71257162) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID71257162
Molecular FormulaC35H40N2O5
Molecular Weight568.71 g/mol
Exact Mass568.29
IUPAC Name1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC(c1ccccc1)c1cccc(OCc2ccc(C3(C(=O)O)CCCCC3)cc2)c1)OC1CN2CCC1CC2
InChIInChI=1S/C35H40N2O5/c38-33(39)35(18-5-2-6-19-35)29-14-12-25(13-15-29)24-41-30-11-7-10-28(22-30)32(27-8-3-1-4-9-27)36-34(40)42-31-23-37-20-16-26(31)17-21-37/h1,3-4,7-15,22,26,31-32H,2,5-6,16-21,23-24H2,(H,36,40)(H,38,39)
InChIKeyLGQPZWJVFPZDJD-UHFFFAOYSA-N
XLogP6.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
5-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200528
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
CID 90198172
5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200527
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
CID 130384723
(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90200808
[(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
4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
CID 71257034
[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
CID 144855391
1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 123283155

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid (CID 71257162) is 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C3(C(=O)O)CCCCC3)cc2)c1)OC1CN2CCC1CC2.
What is the InChIKey of 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is LGQPZWJVFPZDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O5/c38-33(39)35(18-5-2-6-19-35)29-14-12-25(13-15-29)24-41-30-11-7-10-28(22-30)32(27-8-3-1-4-9-27)36-34(40)42-31-23-37-20-16-26(31)17-21-37/h1,3-4,7-15,22,26,31-32H,2,5-6,16-21,23-24H2,(H,36,40)(H,38,39).
What are the key properties of 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid?
1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 568.71 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71257162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).