(7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid

C21H27N3O3 — CID 142680491

IUPAC(7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid
SMILESCN(C)c1ccc([C@H](CCCCCC(=O)O)C(=O)Nc2cccnc2)cc1
InChIInChI=1S/C21H27N3O3/c1-24(2)18-12-10-16(11-13-18)19(8-4-3-5-9-20(25)26)21(27)23-17-7-6-14-22-15-17/h6-7,10-15,19H,3-5,8-9H2,1-2H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyFGYILUSWRPIZKN-IBGZPJMESA-N
MW369.47 g/mol
LogP3.90
Rot. Bonds10

About (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid

(7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid (PubChem CID 142680491) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid.

Molecular Properties

Compound Name(7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid
PubChem CID142680491
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid
SMILESCN(C)c1ccc([C@H](CCCCCC(=O)O)C(=O)Nc2cccnc2)cc1
InChIInChI=1S/C21H27N3O3/c1-24(2)18-12-10-16(11-13-18)19(8-4-3-5-9-20(25)26)21(27)23-17-7-6-14-22-15-17/h6-7,10-15,19H,3-5,8-9H2,1-2H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyFGYILUSWRPIZKN-IBGZPJMESA-N
XLogP3.90
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-[4-(dimethylamino)phenyl]-8-[(6-methoxyquinolin-3-yl)amino]-8-oxooctanoic acid
CID 142680511
5-(pyridin-3-ylamino)pentanoic acid
CID 102421086
(2S)-2-methoxy-2-phenyl-N-pyridin-3-ylacetamide
CID 51604927
2-phenyloctadecanedioic acid
CID 23016344
(2S)-4-oxo-2-phenyl-4-(pyridin-3-ylamino)butanoic acid
CID 851940
6-[[(1S)-1-pyridin-3-ylethyl]amino]hexanoic acid
CID 81405026
3-[ethyl(pyridin-3-ylcarbamoyl)amino]propanoic acid
CID 61187084
(2S)-2-(4-methylpentanoylamino)-8-oxo-N-pyridin-3-yldecanamide
CID 69323988
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-phenyl-3-pyridin-3-ylpropanamide
CID 110627067
(2S)-2-hydroxy-2-phenyl-N-pyridin-3-ylacetamide
CID 118541599
4,4-diphenyl-N-pyridin-3-ylbutanamide
CID 11976417
1-(dimethylamino)-3-pyridin-3-ylurea
CID 123360253

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid?
The IUPAC name of (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid (CID 142680491) is (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid.
What is the SMILES notation for (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid?
The canonical SMILES for (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid is CN(C)c1ccc([C@H](CCCCCC(=O)O)C(=O)Nc2cccnc2)cc1.
What is the InChIKey of (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid?
The InChIKey is FGYILUSWRPIZKN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O3/c1-24(2)18-12-10-16(11-13-18)19(8-4-3-5-9-20(25)26)21(27)23-17-7-6-14-22-15-17/h6-7,10-15,19H,3-5,8-9H2,1-2H3,(H,23,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid?
(7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid has a molecular weight of 369.47 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-(dimethylamino)phenyl]-8-oxo-8-(pyridin-3-ylamino)octanoic acid is sourced from PubChem (CID 142680491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).