3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

C35H43ClN4O4 — CID 121294448

IUPAC3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCc1cccc(N(CC(C)(C)C)C(=O)c2ccc(Cl)cc2N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)n1
InChIInChI=1S/C35H43ClN4O4/c1-23-6-5-7-31(38-23)40(22-35(2,3)4)34(43)28-11-10-27(36)19-30(28)39-16-13-24(14-17-39)21-44-32-18-26(12-15-37-32)29(20-33(41)42)25-8-9-25/h5-7,10-12,15,18-19,24-25,29H,8-9,13-14,16-17,20-22H2,1-4H3,(H,41,42)
InChIKeyWZTMKUPVZIZQNC-UHFFFAOYSA-N
MW619.21 g/mol
LogP7.40
Rot. Bonds11

About 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (PubChem CID 121294448) has the molecular formula C35H43ClN4O4 and a molecular weight of 619.21 g/mol. Its IUPAC name is 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
PubChem CID121294448
Molecular FormulaC35H43ClN4O4
Molecular Weight619.21 g/mol
Exact Mass618.30
IUPAC Name3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCc1cccc(N(CC(C)(C)C)C(=O)c2ccc(Cl)cc2N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)n1
InChIInChI=1S/C35H43ClN4O4/c1-23-6-5-7-31(38-23)40(22-35(2,3)4)34(43)28-11-10-27(36)19-30(28)39-16-13-24(14-17-39)21-44-32-18-26(12-15-37-32)29(20-33(41)42)25-8-9-25/h5-7,10-12,15,18-19,24-25,29H,8-9,13-14,16-17,20-22H2,1-4H3,(H,41,42)
InChIKeyWZTMKUPVZIZQNC-UHFFFAOYSA-N
XLogP7.40
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.21
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (CID 121294448) is 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is Cc1cccc(N(CC(C)(C)C)C(=O)c2ccc(Cl)cc2N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)n1.
What is the InChIKey of 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The InChIKey is WZTMKUPVZIZQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O4/c1-23-6-5-7-31(38-23)40(22-35(2,3)4)34(43)28-11-10-27(36)19-30(28)39-16-13-24(14-17-39)21-44-32-18-26(12-15-37-32)29(20-33(41)42)25-8-9-25/h5-7,10-12,15,18-19,24-25,29H,8-9,13-14,16-17,20-22H2,1-4H3,(H,41,42).
What are the key properties of 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid has a molecular weight of 619.21 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[5-chloro-2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121294448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).