2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide

C46H57N7O3 — CID 155372229

IUPAC2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide
SMILESCCC1CN(CC(=O)Nc2cccc(NC(=O)CN3CC(CC)C(CC)CC3Cc3ccnc4ccccc34)n2)C(C(O)c2ccnc3ccccc23)CC1C
InChIInChI=1S/C46H57N7O3/c1-5-31-24-35(25-34-19-21-47-39-15-10-8-13-36(34)39)52(27-33(31)7-3)28-44(54)50-42-17-12-18-43(49-42)51-45(55)29-53-26-32(6-2)30(4)23-41(53)46(56)38-20-22-48-40-16-11-9-14-37(38)40/h8-22,30-33,35,41,46,56H,5-7,23-29H2,1-4H3,(H2,49,50,51,54,55)
InChIKeyLOFVSADOJSHMLQ-UHFFFAOYSA-N
MW756.01 g/mol
LogP7.89
Rot. Bonds13

About 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide

2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide (PubChem CID 155372229) has the molecular formula C46H57N7O3 and a molecular weight of 756.01 g/mol. Its IUPAC name is 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide
PubChem CID155372229
Molecular FormulaC46H57N7O3
Molecular Weight756.01 g/mol
Exact Mass755.45
IUPAC Name2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide
SMILESCCC1CN(CC(=O)Nc2cccc(NC(=O)CN3CC(CC)C(CC)CC3Cc3ccnc4ccccc34)n2)C(C(O)c2ccnc3ccccc23)CC1C
InChIInChI=1S/C46H57N7O3/c1-5-31-24-35(25-34-19-21-47-39-15-10-8-13-36(34)39)52(27-33(31)7-3)28-44(54)50-42-17-12-18-43(49-42)51-45(55)29-53-26-32(6-2)30(4)23-41(53)46(56)38-20-22-48-40-16-11-9-14-37(38)40/h8-22,30-33,35,41,46,56H,5-7,23-29H2,1-4H3,(H2,49,50,51,54,55)
InChIKeyLOFVSADOJSHMLQ-UHFFFAOYSA-N
XLogP7.89
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.01
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide?
The IUPAC name of 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide (CID 155372229) is 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide is CCC1CN(CC(=O)Nc2cccc(NC(=O)CN3CC(CC)C(CC)CC3Cc3ccnc4ccccc34)n2)C(C(O)c2ccnc3ccccc23)CC1C.
What is the InChIKey of 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide?
The InChIKey is LOFVSADOJSHMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N7O3/c1-5-31-24-35(25-34-19-21-47-39-15-10-8-13-36(34)39)52(27-33(31)7-3)28-44(54)50-42-17-12-18-43(49-42)51-45(55)29-53-26-32(6-2)30(4)23-41(53)46(56)38-20-22-48-40-16-11-9-14-37(38)40/h8-22,30-33,35,41,46,56H,5-7,23-29H2,1-4H3,(H2,49,50,51,54,55).
What are the key properties of 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide?
2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide has a molecular weight of 756.01 g/mol, XLogP of 7.89, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diethyl-2-(quinolin-4-ylmethyl)piperidin-1-yl]-N-[6-[[2-[5-ethyl-2-[hydroxy(quinolin-4-yl)methyl]-4-methylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 155372229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).