5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

C42H52N6O4 — CID 139375032

IUPAC5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNC5CCC(O)CC5)cn4)c3C)c2C)ncc1CNC1CCC(O)CC1
InChIInChI=1S/C42H52N6O4/c1-25-19-39(45-23-29(25)21-43-31-11-15-33(49)16-12-31)41(51)47-37-9-5-7-35(27(37)3)36-8-6-10-38(28(36)4)48-42(52)40-20-26(2)30(24-46-40)22-44-32-13-17-34(50)18-14-32/h5-10,19-20,23-24,31-34,43-44,49-50H,11-18,21-22H2,1-4H3,(H,47,51)(H,48,52)
InChIKeyUJBYIAILABVVHC-UHFFFAOYSA-N
MW704.92 g/mol
LogP6.67
Rot. Bonds11

About 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (PubChem CID 139375032) has the molecular formula C42H52N6O4 and a molecular weight of 704.92 g/mol. Its IUPAC name is 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
PubChem CID139375032
Molecular FormulaC42H52N6O4
Molecular Weight704.92 g/mol
Exact Mass704.41
IUPAC Name5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNC5CCC(O)CC5)cn4)c3C)c2C)ncc1CNC1CCC(O)CC1
InChIInChI=1S/C42H52N6O4/c1-25-19-39(45-23-29(25)21-43-31-11-15-33(49)16-12-31)41(51)47-37-9-5-7-35(27(37)3)36-8-6-10-38(28(36)4)48-42(52)40-20-26(2)30(24-46-40)22-44-32-13-17-34(50)18-14-32/h5-10,19-20,23-24,31-34,43-44,49-50H,11-18,21-22H2,1-4H3,(H,47,51)(H,48,52)
InChIKeyUJBYIAILABVVHC-UHFFFAOYSA-N
XLogP6.67
TPSA148.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 56.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (CID 139375032) is 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CNC5CCC(O)CC5)cn4)c3C)c2C)ncc1CNC1CCC(O)CC1.
What is the InChIKey of 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The InChIKey is UJBYIAILABVVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N6O4/c1-25-19-39(45-23-29(25)21-43-31-11-15-33(49)16-12-31)41(51)47-37-9-5-7-35(27(37)3)36-8-6-10-38(28(36)4)48-42(52)40-20-26(2)30(24-46-40)22-44-32-13-17-34(50)18-14-32/h5-10,19-20,23-24,31-34,43-44,49-50H,11-18,21-22H2,1-4H3,(H,47,51)(H,48,52).
What are the key properties of 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 704.92 g/mol, XLogP of 6.67, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-hydroxycyclohexyl)amino]methyl]-N-[3-[3-[[5-[[(4-hydroxycyclohexyl)amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 139375032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).