5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

C40H48N6O6 — CID 155384999

IUPAC5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCC(O)CC5)cn4)c3C)c2C)ncc1CN1CCC(O)CC1
InChIInChI=1S/C40H48N6O6/c1-25-31(7-5-9-33(25)43-39(49)35-19-37(51-3)27(21-41-35)23-45-15-11-29(47)12-16-45)32-8-6-10-34(26(32)2)44-40(50)36-20-38(52-4)28(22-42-36)24-46-17-13-30(48)14-18-46/h5-10,19-22,29-30,47-48H,11-18,23-24H2,1-4H3,(H,43,49)(H,44,50)
InChIKeyLQRVMLJEFTUUSH-UHFFFAOYSA-N
MW708.86 g/mol
LogP5.20
Rot. Bonds11

About 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide

5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (PubChem CID 155384999) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
PubChem CID155384999
Molecular FormulaC40H48N6O6
Molecular Weight708.86 g/mol
Exact Mass708.36
IUPAC Name5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCC(O)CC5)cn4)c3C)c2C)ncc1CN1CCC(O)CC1
InChIInChI=1S/C40H48N6O6/c1-25-31(7-5-9-33(25)43-39(49)35-19-37(51-3)27(21-41-35)23-45-15-11-29(47)12-16-45)32-8-6-10-34(26(32)2)44-40(50)36-20-38(52-4)28(22-42-36)24-46-17-13-30(48)14-18-46/h5-10,19-22,29-30,47-48H,11-18,23-24H2,1-4H3,(H,43,49)(H,44,50)
InChIKeyLQRVMLJEFTUUSH-UHFFFAOYSA-N
XLogP5.20
TPSA149.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The IUPAC name of 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide (CID 155384999) is 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The canonical SMILES for 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCC(O)CC5)cn4)c3C)c2C)ncc1CN1CCC(O)CC1.
What is the InChIKey of 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
The InChIKey is LQRVMLJEFTUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O6/c1-25-31(7-5-9-33(25)43-39(49)35-19-37(51-3)27(21-41-35)23-45-15-11-29(47)12-16-45)32-8-6-10-34(26(32)2)44-40(50)36-20-38(52-4)28(22-42-36)24-46-17-13-30(48)14-18-46/h5-10,19-22,29-30,47-48H,11-18,23-24H2,1-4H3,(H,43,49)(H,44,50).
What are the key properties of 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide?
5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide has a molecular weight of 708.86 g/mol, XLogP of 5.20, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[3-[3-[[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 155384999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).