4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid

C35H41N3O5 — CID 71257034

IUPAC4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(NC(c1ccccc1)c1cccc(OCC2CCN(Cc3ccc(C(=O)O)cc3)CC2)c1)OC1CN2CCC1CC2
InChIInChI=1S/C35H41N3O5/c39-34(40)29-11-9-25(10-12-29)22-37-17-13-26(14-18-37)24-42-31-8-4-7-30(21-31)33(28-5-2-1-3-6-28)36-35(41)43-32-23-38-19-15-27(32)16-20-38/h1-12,21,26-27,32-33H,13-20,22-24H2,(H,36,41)(H,39,40)
InChIKeyMGLZYUYJOBGBGK-UHFFFAOYSA-N
MW583.73 g/mol
LogP5.59
Rot. Bonds10

About 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 71257034) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID71257034
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Name4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(NC(c1ccccc1)c1cccc(OCC2CCN(Cc3ccc(C(=O)O)cc3)CC2)c1)OC1CN2CCC1CC2
InChIInChI=1S/C35H41N3O5/c39-34(40)29-11-9-25(10-12-29)22-37-17-13-26(14-18-37)24-42-31-8-4-7-30(21-31)33(28-5-2-1-3-6-28)36-35(41)43-32-23-38-19-15-27(32)16-20-38/h1-12,21,26-27,32-33H,13-20,22-24H2,(H,36,41)(H,39,40)
InChIKeyMGLZYUYJOBGBGK-UHFFFAOYSA-N
XLogP5.59
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 163588066
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90203159
3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
CID 90198172
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate
CID 71093362
5-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200528
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)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
CID 130384723
[(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
3-(1,3-dioxolan-2-yl)propyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]cyclohexane-1-carboxylate
CID 90198473

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid (CID 71257034) is 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(NC(c1ccccc1)c1cccc(OCC2CCN(Cc3ccc(C(=O)O)cc3)CC2)c1)OC1CN2CCC1CC2.
What is the InChIKey of 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is MGLZYUYJOBGBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c39-34(40)29-11-9-25(10-12-29)22-37-17-13-26(14-18-37)24-42-31-8-4-7-30(21-31)33(28-5-2-1-3-6-28)36-35(41)43-32-23-38-19-15-27(32)16-20-38/h1-12,21,26-27,32-33H,13-20,22-24H2,(H,36,41)(H,39,40).
What are the key properties of 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 583.73 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 71257034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).