2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid

C32H37N5O5 — CID 66588049

IUPAC2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C32H37N5O5/c1-35(14-15-36-16-18-42-19-17-36)31(39)24-7-5-6-23(20-24)30(38)34-28-9-8-26(37-12-3-2-4-13-37)22-27(28)29-21-25(32(40)41)10-11-33-29/h5-11,20-22H,2-4,12-19H2,1H3,(H,34,38)(H,40,41)
InChIKeyRJZQTQGHCQWWBV-UHFFFAOYSA-N
MW571.68 g/mol
LogP4.09
Rot. Bonds9

About 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid

2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid (PubChem CID 66588049) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid
PubChem CID66588049
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Name2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C32H37N5O5/c1-35(14-15-36-16-18-42-19-17-36)31(39)24-7-5-6-23(20-24)30(38)34-28-9-8-26(37-12-3-2-4-13-37)22-27(28)29-21-25(32(40)41)10-11-33-29/h5-11,20-22H,2-4,12-19H2,1H3,(H,34,38)(H,40,41)
InChIKeyRJZQTQGHCQWWBV-UHFFFAOYSA-N
XLogP4.09
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid (CID 66588049) is 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid is CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)O)ccn2)c1.
What is the InChIKey of 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid?
The InChIKey is RJZQTQGHCQWWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-35(14-15-36-16-18-42-19-17-36)31(39)24-7-5-6-23(20-24)30(38)34-28-9-8-26(37-12-3-2-4-13-37)22-27(28)29-21-25(32(40)41)10-11-33-29/h5-11,20-22H,2-4,12-19H2,1H3,(H,34,38)(H,40,41).
What are the key properties of 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid?
2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 66588049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).