(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

C21H27N3O2 — CID 97193696

IUPAC(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1ccc(C)c([C@@H](C(=O)O)N2CCCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-16-7-8-17(2)19(14-16)20(21(25)26)24-11-5-10-23(12-13-24)15-18-6-3-4-9-22-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyTYPINQNKTZUNNF-FQEVSTJZSA-N
MW353.47 g/mol
LogP3.03
Rot. Bonds5

About (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 97193696) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID97193696
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1ccc(C)c([C@@H](C(=O)O)N2CCCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-16-7-8-17(2)19(14-16)20(21(25)26)24-11-5-10-23(12-13-24)15-18-6-3-4-9-22-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyTYPINQNKTZUNNF-FQEVSTJZSA-N
XLogP3.03
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45493804
3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719850
1-benzyl-3-[(S)-carboxy-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]indole-6-carboxylic acid
CID 51717093
1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanol
CID 141230440
2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45494040
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
(2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97206528
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036008
2-(2-phenyl-1H-indol-3-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42653216
1-(2,5-dimethylphenyl)-1-piperidin-1-ylpropan-2-one
CID 116860030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 97193696) is (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid is Cc1ccc(C)c([C@@H](C(=O)O)N2CCCN(Cc3ccccn3)CC2)c1.
What is the InChIKey of (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is TYPINQNKTZUNNF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-7-8-17(2)19(14-16)20(21(25)26)24-11-5-10-23(12-13-24)15-18-6-3-4-9-22-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 353.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 97193696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).