2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid

C27H24Cl2N2O3 — CID 90932649

IUPAC2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid
SMILESC=CC(Cl)=CC=C(CCl)C(=O)N(Cc1ccc2ccccc2n1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H24Cl2N2O3/c1-2-22(29)14-12-21(17-28)26(32)31(25(27(33)34)16-19-8-4-3-5-9-19)18-23-15-13-20-10-6-7-11-24(20)30-23/h2-15,25H,1,16-18H2,(H,33,34)
InChIKeyIJXMKCKJDQGXBE-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.73
Rot. Bonds10

About 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid

2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid (PubChem CID 90932649) has the molecular formula C27H24Cl2N2O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid
PubChem CID90932649
Molecular FormulaC27H24Cl2N2O3
Molecular Weight495.41 g/mol
Exact Mass494.12
IUPAC Name2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid
SMILESC=CC(Cl)=CC=C(CCl)C(=O)N(Cc1ccc2ccccc2n1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H24Cl2N2O3/c1-2-22(29)14-12-21(17-28)26(32)31(25(27(33)34)16-19-8-4-3-5-9-19)18-23-15-13-20-10-6-7-11-24(20)30-23/h2-15,25H,1,16-18H2,(H,33,34)
InChIKeyIJXMKCKJDQGXBE-UHFFFAOYSA-N
XLogP5.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
1-quinolin-2-ylbut-3-en-2-one
CID 103453640
2-[prop-2-enyl(quinolin-2-ylmethyl)amino]acetic acid
CID 79277558
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
1-phenyl-N,N-bis(quinolin-2-ylmethyl)methanamine
CID 86023570
CID 160513351
CID 160513351
N-(1-phenyl-3-quinolin-2-ylpropan-2-yl)acetamide
CID 130455232
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
2-benzyl-N,N'-bis[2-(quinolin-2-ylmethylamino)ethyl]propanediamide
CID 15906970
(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 164754362
N-(2-phenylethyl)-N-(quinolin-2-ylmethyl)oxolane-2-carboxamide
CID 42789365

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid (CID 90932649) is 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid is C=CC(Cl)=CC=C(CCl)C(=O)N(Cc1ccc2ccccc2n1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid?
The InChIKey is IJXMKCKJDQGXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3/c1-2-22(29)14-12-21(17-28)26(32)31(25(27(33)34)16-19-8-4-3-5-9-19)18-23-15-13-20-10-6-7-11-24(20)30-23/h2-15,25H,1,16-18H2,(H,33,34).
What are the key properties of 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid?
2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid has a molecular weight of 495.41 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(chloromethyl)hepta-2,4,6-trienoyl]-(quinolin-2-ylmethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90932649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).