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

C33H44N4O2 — CID 67272445

IUPACtert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2ncccc2C(C)(C)c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C33H44N4O2/c1-24-20-25(2)29(35-21-24)22-37(27-15-18-36(19-16-27)31(38)39-32(3,4)5)23-30-28(14-11-17-34-30)33(6,7)26-12-9-8-10-13-26/h8-14,17,20-21,27H,15-16,18-19,22-23H2,1-7H3
InChIKeyVROFYTVSBPWPEQ-UHFFFAOYSA-N
MW528.74 g/mol
LogP6.82
Rot. Bonds7

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

tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 67272445) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID67272445
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC Nametert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2ncccc2C(C)(C)c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C33H44N4O2/c1-24-20-25(2)29(35-21-24)22-37(27-15-18-36(19-16-27)31(38)39-32(3,4)5)23-30-28(14-11-17-34-30)33(6,7)26-12-9-8-10-13-26/h8-14,17,20-21,27H,15-16,18-19,22-23H2,1-7H3
InChIKeyVROFYTVSBPWPEQ-UHFFFAOYSA-N
XLogP6.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 67272445) is tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate is Cc1cnc(CN(Cc2ncccc2C(C)(C)c2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is VROFYTVSBPWPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-24-20-25(2)29(35-21-24)22-37(27-15-18-36(19-16-27)31(38)39-32(3,4)5)23-30-28(14-11-17-34-30)33(6,7)26-12-9-8-10-13-26/h8-14,17,20-21,27H,15-16,18-19,22-23H2,1-7H3.
What are the key properties of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 528.74 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67272445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).