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

C33H43ClN4O2 — CID 67272375

IUPACtert-butyl 4-[[3-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2ncccc2C(C)(C)c2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C33H43ClN4O2/c1-23-19-24(2)29(36-20-23)21-38(27-14-17-37(18-15-27)31(39)40-32(3,4)5)22-30-28(9-8-16-35-30)33(6,7)25-10-12-26(34)13-11-25/h8-13,16,19-20,27H,14-15,17-18,21-22H2,1-7H3
InChIKeyMHVOUVHOZPFABN-UHFFFAOYSA-N
MW563.19 g/mol
LogP7.47
Rot. Bonds7

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

tert-butyl 4-[[3-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate (PubChem CID 67272375) has the molecular formula C33H43ClN4O2 and a molecular weight of 563.19 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-(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-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
PubChem CID67272375
Molecular FormulaC33H43ClN4O2
Molecular Weight563.19 g/mol
Exact Mass562.31
IUPAC Nametert-butyl 4-[[3-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2ncccc2C(C)(C)c2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C33H43ClN4O2/c1-23-19-24(2)29(36-20-23)21-38(27-14-17-37(18-15-27)31(39)40-32(3,4)5)22-30-28(9-8-16-35-30)33(6,7)25-10-12-26(34)13-11-25/h8-13,16,19-20,27H,14-15,17-18,21-22H2,1-7H3
InChIKeyMHVOUVHOZPFABN-UHFFFAOYSA-N
XLogP7.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.19
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[2-(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-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate (CID 67272375) is tert-butyl 4-[[3-[2-(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-[2-(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-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate is Cc1cnc(CN(Cc2ncccc2C(C)(C)c2ccc(Cl)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[[3-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
The InChIKey is MHVOUVHOZPFABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O2/c1-23-19-24(2)29(36-20-23)21-38(27-14-17-37(18-15-27)31(39)40-32(3,4)5)22-30-28(9-8-16-35-30)33(6,7)25-10-12-26(34)13-11-25/h8-13,16,19-20,27H,14-15,17-18,21-22H2,1-7H3.
What are the key properties of tert-butyl 4-[[3-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[2-(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 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[2-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67272375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).