1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide

C45H51N9O9 — CID 159225657

IUPAC1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NCC4(C(=O)NC)CCCCC4)oc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(NCC4(C(=O)O)CCCCC4)oc3c2)ccn1
InChIInChI=1S/C23H27N5O4.C22H24N4O5/c1-24-20(29)18-12-16(8-11-26-18)31-15-6-7-17-19(13-15)32-22(28-17)27-14-23(21(30)25-2)9-4-3-5-10-23;1-23-19(27)17-11-15(7-10-24-17)30-14-5-6-16-18(12-14)31-21(26-16)25-13-22(20(28)29)8-3-2-4-9-22/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,24,29)(H,25,30)(H,27,28);5-7,10-12H,2-4,8-9,13H2,1H3,(H,23,27)(H,25,26)(H,28,29)
InChIKeyKSGDRXMUMOYQIT-UHFFFAOYSA-N
MW861.96 g/mol
LogP7.30
Rot. Bonds14

About 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide

1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide (PubChem CID 159225657) has the molecular formula C45H51N9O9 and a molecular weight of 861.96 g/mol. Its IUPAC name is 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide
PubChem CID159225657
Molecular FormulaC45H51N9O9
Molecular Weight861.96 g/mol
Exact Mass861.38
IUPAC Name1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NCC4(C(=O)NC)CCCCC4)oc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(NCC4(C(=O)O)CCCCC4)oc3c2)ccn1
InChIInChI=1S/C23H27N5O4.C22H24N4O5/c1-24-20(29)18-12-16(8-11-26-18)31-15-6-7-17-19(13-15)32-22(28-17)27-14-23(21(30)25-2)9-4-3-5-10-23;1-23-19(27)17-11-15(7-10-24-17)30-14-5-6-16-18(12-14)31-21(26-16)25-13-22(20(28)29)8-3-2-4-9-22/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,24,29)(H,25,30)(H,27,28);5-7,10-12H,2-4,8-9,13H2,1H3,(H,23,27)(H,25,26)(H,28,29)
InChIKeyKSGDRXMUMOYQIT-UHFFFAOYSA-N
XLogP7.30
TPSA244.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500861.96
LogP ≤ 57.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide (CID 159225657) is 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NCC4(C(=O)NC)CCCCC4)oc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(NCC4(C(=O)O)CCCCC4)oc3c2)ccn1.
What is the InChIKey of 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide?
The InChIKey is KSGDRXMUMOYQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4.C22H24N4O5/c1-24-20(29)18-12-16(8-11-26-18)31-15-6-7-17-19(13-15)32-22(28-17)27-14-23(21(30)25-2)9-4-3-5-10-23;1-23-19(27)17-11-15(7-10-24-17)30-14-5-6-16-18(12-14)31-21(26-16)25-13-22(20(28)29)8-3-2-4-9-22/h6-8,11-13H,3-5,9-10,14H2,1-2H3,(H,24,29)(H,25,30)(H,27,28);5-7,10-12H,2-4,8-9,13H2,1H3,(H,23,27)(H,25,26)(H,28,29).
What are the key properties of 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide?
1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide has a molecular weight of 861.96 g/mol, XLogP of 7.30, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzoxazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid;N-methyl-4-[[2-[[1-(methylcarbamoyl)cyclohexyl]methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 159225657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).