2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

C33H51N5O3 — CID 56673075

IUPAC2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(CNC(=O)OCC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIInChI=1S/C33H51N5O3/c1-33(2,3)23-41-32(40)35-22-26-12-10-25(11-13-26)21-34-31(39)28-20-30(36-29-9-7-6-8-27(28)29)38-18-15-24(16-19-38)14-17-37(4)5/h6-9,20,24-26H,10-19,21-23H2,1-5H3,(H,34,39)(H,35,40)
InChIKeyXLFRUWLYCNSABX-UHFFFAOYSA-N
MW565.80 g/mol
LogP5.71
Rot. Bonds10

About 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56673075) has the molecular formula C33H51N5O3 and a molecular weight of 565.80 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID56673075
Molecular FormulaC33H51N5O3
Molecular Weight565.80 g/mol
Exact Mass565.40
IUPAC Name2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(CNC(=O)OCC(C)(C)C)CC3)c3ccccc3n2)CC1
InChIInChI=1S/C33H51N5O3/c1-33(2,3)23-41-32(40)35-22-26-12-10-25(11-13-26)21-34-31(39)28-20-30(36-29-9-7-6-8-27(28)29)38-18-15-24(16-19-38)14-17-37(4)5/h6-9,20,24-26H,10-19,21-23H2,1-5H3,(H,34,39)(H,35,40)
InChIKeyXLFRUWLYCNSABX-UHFFFAOYSA-N
XLogP5.71
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56673075) is 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(CNC(=O)OCC(C)(C)C)CC3)c3ccccc3n2)CC1.
What is the InChIKey of 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is XLFRUWLYCNSABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O3/c1-33(2,3)23-41-32(40)35-22-26-12-10-25(11-13-26)21-34-31(39)28-20-30(36-29-9-7-6-8-27(28)29)38-18-15-24(16-19-38)14-17-37(4)5/h6-9,20,24-26H,10-19,21-23H2,1-5H3,(H,34,39)(H,35,40).
What are the key properties of 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 565.80 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[[4-[[[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56673075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).