2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

C24H28N2O4 — CID 122670152

IUPAC2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(Cc2cccc(C)c2C)CC2CC2)cnc1C(=O)C1CC1C(=O)O
InChIInChI=1S/C24H28N2O4/c1-14-5-4-6-17(15(14)2)13-26(12-16-7-8-16)18-9-21(30-3)22(25-11-18)23(27)19-10-20(19)24(28)29/h4-6,9,11,16,19-20H,7-8,10,12-13H2,1-3H3,(H,28,29)
InChIKeyLRXJWJPKMGAWTD-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.03
Rot. Bonds9

About 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid

2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122670152) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122670152
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(N(Cc2cccc(C)c2C)CC2CC2)cnc1C(=O)C1CC1C(=O)O
InChIInChI=1S/C24H28N2O4/c1-14-5-4-6-17(15(14)2)13-26(12-16-7-8-16)18-9-21(30-3)22(25-11-18)23(27)19-10-20(19)24(28)29/h4-6,9,11,16,19-20H,7-8,10,12-13H2,1-3H3,(H,28,29)
InChIKeyLRXJWJPKMGAWTD-UHFFFAOYSA-N
XLogP4.03
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid (CID 122670152) is 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc(N(Cc2cccc(C)c2C)CC2CC2)cnc1C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is LRXJWJPKMGAWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-14-5-4-6-17(15(14)2)13-26(12-16-7-8-16)18-9-21(30-3)22(25-11-18)23(27)19-10-20(19)24(28)29/h4-6,9,11,16,19-20H,7-8,10,12-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid?
2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[cyclopropylmethyl-[(2,3-dimethylphenyl)methyl]amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122670152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).