3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid

C31H38N6O6 — CID 175789172

IUPAC3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid
SMILESCOc1c(C2CCCN(CC(=O)N3CCOCC3)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(CN)cc1
InChIInChI=1S/C31H38N6O6/c1-42-28-27(25-6-3-11-35(19-25)20-26(38)36-12-14-43-15-13-36)34-37(30(39)23-4-2-5-24(16-23)31(40)41)29(28)33-18-22-9-7-21(17-32)8-10-22/h2,4-5,7-10,16,25,33H,3,6,11-15,17-20,32H2,1H3,(H,40,41)
InChIKeyGRJSMLVJCCYBNW-UHFFFAOYSA-N
MW590.68 g/mol
LogP2.39
Rot. Bonds10

About 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid

3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 175789172) has the molecular formula C31H38N6O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid
PubChem CID175789172
Molecular FormulaC31H38N6O6
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Name3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid
SMILESCOc1c(C2CCCN(CC(=O)N3CCOCC3)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(CN)cc1
InChIInChI=1S/C31H38N6O6/c1-42-28-27(25-6-3-11-35(19-25)20-26(38)36-12-14-43-15-13-36)34-37(30(39)23-4-2-5-24(16-23)31(40)41)29(28)33-18-22-9-7-21(17-32)8-10-22/h2,4-5,7-10,16,25,33H,3,6,11-15,17-20,32H2,1H3,(H,40,41)
InChIKeyGRJSMLVJCCYBNW-UHFFFAOYSA-N
XLogP2.39
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid (CID 175789172) is 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid is COc1c(C2CCCN(CC(=O)N3CCOCC3)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1NCc1ccc(CN)cc1.
What is the InChIKey of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The InChIKey is GRJSMLVJCCYBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O6/c1-42-28-27(25-6-3-11-35(19-25)20-26(38)36-12-14-43-15-13-36)34-37(30(39)23-4-2-5-24(16-23)31(40)41)29(28)33-18-22-9-7-21(17-32)8-10-22/h2,4-5,7-10,16,25,33H,3,6,11-15,17-20,32H2,1H3,(H,40,41).
What are the key properties of 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 590.68 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(aminomethyl)phenyl]methylamino]-4-methoxy-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 175789172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).