N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide

C32H40N6O5 — CID 135750721

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide
SMILESCOc1ccc(CN(Cc2cn(C3CCCCO3)nc2-c2nc3cc(C)c(C)cc3[nH]2)C(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C32H40N6O5/c1-21-15-26-27(16-22(21)2)34-31(33-26)30-24(20-38(35-30)29-7-5-6-12-43-29)19-37(32(39)36-10-13-42-14-11-36)18-23-8-9-25(40-3)17-28(23)41-4/h8-9,15-17,20,29H,5-7,10-14,18-19H2,1-4H3,(H,33,34)
InChIKeyLCWAAXCWCFHRAV-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.21
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide (PubChem CID 135750721) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide
PubChem CID135750721
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide
SMILESCOc1ccc(CN(Cc2cn(C3CCCCO3)nc2-c2nc3cc(C)c(C)cc3[nH]2)C(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C32H40N6O5/c1-21-15-26-27(16-22(21)2)34-31(33-26)30-24(20-38(35-30)29-7-5-6-12-43-29)19-37(32(39)36-10-13-42-14-11-36)18-23-8-9-25(40-3)17-28(23)41-4/h8-9,15-17,20,29H,5-7,10-14,18-19H2,1-4H3,(H,33,34)
InChIKeyLCWAAXCWCFHRAV-UHFFFAOYSA-N
XLogP5.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[[4-(hydroxymethyl)-2-methoxyphenyl]methyl-(morpholine-4-carbonyl)amino]methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 70894199
2,4-dimethoxy-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 45196925
2-[6-ethyl-2-[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]ethanol
CID 136609057
4-methoxy-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 45186810
3,5-dimethoxy-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 26398686
3,5-dimethoxy-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26398689
N-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
CID 154755982
N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497130
N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42429857
(2,5-dimethoxyphenyl)methyl morpholine-4-carboxylate
CID 150562472
2-[(2,4-dimethoxyphenyl)methylamino]-1-morpholin-4-ylethanone
CID 60976756
2-cyclopentyl-N-[(7-methoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42169642

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide (CID 135750721) is N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide is COc1ccc(CN(Cc2cn(C3CCCCO3)nc2-c2nc3cc(C)c(C)cc3[nH]2)C(=O)N2CCOCC2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide?
The InChIKey is LCWAAXCWCFHRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-21-15-26-27(16-22(21)2)34-31(33-26)30-24(20-38(35-30)29-7-5-6-12-43-29)19-37(32(39)36-10-13-42-14-11-36)18-23-8-9-25(40-3)17-28(23)41-4/h8-9,15-17,20,29H,5-7,10-14,18-19H2,1-4H3,(H,33,34).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 135750721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).