3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid

C58H64ClN7O4 — CID 144964398

IUPAC3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCCC(C)(C)N(Cc1ccc(C(=O)O)cc1)C(=O)C1(c2ccc(Cl)cc2)CCCCC1.Oc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C32H32N6O.C26H32ClNO3/c39-32-18-26(20-37(22-28-9-1-5-13-33-28)23-29-10-2-6-14-34-29)17-27(19-32)21-38(24-30-11-3-7-15-35-30)25-31-12-4-8-16-36-31;1-4-25(2,3)28(18-19-8-10-20(11-9-19)23(29)30)24(31)26(16-6-5-7-17-26)21-12-14-22(27)15-13-21/h1-19,39H,20-25H2;8-15H,4-7,16-18H2,1-3H3,(H,29,30)
InChIKeyKYWXDARFSHYWDH-UHFFFAOYSA-N
MW958.65 g/mol
LogP11.83
Rot. Bonds19

About 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid

3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid (PubChem CID 144964398) has the molecular formula C58H64ClN7O4 and a molecular weight of 958.65 g/mol. Its IUPAC name is 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid
PubChem CID144964398
Molecular FormulaC58H64ClN7O4
Molecular Weight958.65 g/mol
Exact Mass957.47
IUPAC Name3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid
SMILESCCC(C)(C)N(Cc1ccc(C(=O)O)cc1)C(=O)C1(c2ccc(Cl)cc2)CCCCC1.Oc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C32H32N6O.C26H32ClNO3/c39-32-18-26(20-37(22-28-9-1-5-13-33-28)23-29-10-2-6-14-34-29)17-27(19-32)21-38(24-30-11-3-7-15-35-30)25-31-12-4-8-16-36-31;1-4-25(2,3)28(18-19-8-10-20(11-9-19)23(29)30)24(31)26(16-6-5-7-17-26)21-12-14-22(27)15-13-21/h1-19,39H,20-25H2;8-15H,4-7,16-18H2,1-3H3,(H,29,30)
InChIKeyKYWXDARFSHYWDH-UHFFFAOYSA-N
XLogP11.83
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.65
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid (CID 144964398) is 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid is CCC(C)(C)N(Cc1ccc(C(=O)O)cc1)C(=O)C1(c2ccc(Cl)cc2)CCCCC1.Oc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is KYWXDARFSHYWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O.C26H32ClNO3/c39-32-18-26(20-37(22-28-9-1-5-13-33-28)23-29-10-2-6-14-34-29)17-27(19-32)21-38(24-30-11-3-7-15-35-30)25-31-12-4-8-16-36-31;1-4-25(2,3)28(18-19-8-10-20(11-9-19)23(29)30)24(31)26(16-6-5-7-17-26)21-12-14-22(27)15-13-21/h1-19,39H,20-25H2;8-15H,4-7,16-18H2,1-3H3,(H,29,30).
What are the key properties of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid?
3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 958.65 g/mol, XLogP of 11.83, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol;4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-(2-methylbutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 144964398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).