tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate

C33H43ClN4O2 — CID 68886039

IUPACtert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2ncccc2C(C)Cc2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C33H43ClN4O2/c1-23-18-25(3)30(36-20-23)21-38(28-13-16-37(17-14-28)32(39)40-33(4,5)6)22-31-29(8-7-15-35-31)24(2)19-26-9-11-27(34)12-10-26/h7-12,15,18,20,24,28H,13-14,16-17,19,21-22H2,1-6H3
InChIKeyJOKBAVGORMVFCH-UHFFFAOYSA-N
MW563.19 g/mol
LogP7.49
Rot. Bonds8

About tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate (PubChem CID 68886039) has the molecular formula C33H43ClN4O2 and a molecular weight of 563.19 g/mol. Its IUPAC name is tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
PubChem CID68886039
Molecular FormulaC33H43ClN4O2
Molecular Weight563.19 g/mol
Exact Mass562.31
IUPAC Nametert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2ncccc2C(C)Cc2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C33H43ClN4O2/c1-23-18-25(3)30(36-20-23)21-38(28-13-16-37(17-14-28)32(39)40-33(4,5)6)22-31-29(8-7-15-35-31)24(2)19-26-9-11-27(34)12-10-26/h7-12,15,18,20,24,28H,13-14,16-17,19,21-22H2,1-6H3
InChIKeyJOKBAVGORMVFCH-UHFFFAOYSA-N
XLogP7.49
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.19
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid
CID 69294815
CID 67272521
CID 67272521
tert-butyl 4-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 67271625
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
CID 68575022
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carboxylate
CID 158742591
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 4-[3-(2,4-dimethylphenyl)-3-(3-methyl-2-pyridinyl)propyl]piperidine-1-carboxylate;methane
CID 142119286
tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate
CID 121422691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate (CID 68886039) is tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate is Cc1cnc(CN(Cc2ncccc2C(C)Cc2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
The InChIKey is JOKBAVGORMVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O2/c1-23-18-25(3)30(36-20-23)21-38(28-13-16-37(17-14-28)32(39)40-33(4,5)6)22-31-29(8-7-15-35-31)24(2)19-26-9-11-27(34)12-10-26/h7-12,15,18,20,24,28H,13-14,16-17,19,21-22H2,1-6H3.
What are the key properties of tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate has a molecular weight of 563.19 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68886039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).