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

C32H41ClN4O2 — CID 67272692

IUPACtert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(C)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H41ClN4O2/c1-23-19-25(33)20-35-28(23)21-37(26-14-17-36(18-15-26)30(38)39-31(2,3)4)22-29-27(13-10-16-34-29)32(5,6)24-11-8-7-9-12-24/h7-13,16,19-20,26H,14-15,17-18,21-22H2,1-6H3
InChIKeyWJNZGTRASKAUSE-UHFFFAOYSA-N
MW549.16 g/mol
LogP7.17
Rot. Bonds7

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

tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 67272692) has the molecular formula C32H41ClN4O2 and a molecular weight of 549.16 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID67272692
Molecular FormulaC32H41ClN4O2
Molecular Weight549.16 g/mol
Exact Mass548.29
IUPAC Nametert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(C)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H41ClN4O2/c1-23-19-25(33)20-35-28(23)21-37(26-14-17-36(18-15-26)30(38)39-31(2,3)4)22-29-27(13-10-16-34-29)32(5,6)24-11-8-7-9-12-24/h7-13,16,19-20,26H,14-15,17-18,21-22H2,1-6H3
InChIKeyWJNZGTRASKAUSE-UHFFFAOYSA-N
XLogP7.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.16
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 67272692) is tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate is Cc1cc(Cl)cnc1CN(Cc1ncccc1C(C)(C)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is WJNZGTRASKAUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O2/c1-23-19-25(33)20-35-28(23)21-37(26-14-17-36(18-15-26)30(38)39-31(2,3)4)22-29-27(13-10-16-34-29)32(5,6)24-11-8-7-9-12-24/h7-13,16,19-20,26H,14-15,17-18,21-22H2,1-6H3.
What are the key properties of tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 549.16 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropan-2-yl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67272692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).