2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

C22H22N2O6 — CID 118878580

IUPAC2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC)cc1OC
InChIInChI=1S/C22H22N2O6/c1-4-13-9-16(21(26)27)15(10-18(13)29-2)14-7-8-17(24-19(14)22(28)30-3)20(25)23-11-12-5-6-12/h4,7-10,12H,1,5-6,11H2,2-3H3,(H,23,25)(H,26,27)
InChIKeyQQJXRHJVFXHBHS-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.02
Rot. Bonds8

About 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 118878580) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
PubChem CID118878580
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC)cc1OC
InChIInChI=1S/C22H22N2O6/c1-4-13-9-16(21(26)27)15(10-18(13)29-2)14-7-8-17(24-19(14)22(28)30-3)20(25)23-11-12-5-6-12/h4,7-10,12H,1,5-6,11H2,2-3H3,(H,23,25)(H,26,27)
InChIKeyQQJXRHJVFXHBHS-UHFFFAOYSA-N
XLogP3.02
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 118878580) is 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The canonical SMILES for 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC)cc1OC.
What is the InChIKey of 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
The InChIKey is QQJXRHJVFXHBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-13-9-16(21(26)27)15(10-18(13)29-2)14-7-8-17(24-19(14)22(28)30-3)20(25)23-11-12-5-6-12/h4,7-10,12H,1,5-6,11H2,2-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?
2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 410.43 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 118878580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).