(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride

C22H26Cl3N3O3 — CID 67690698

IUPAC(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
SMILESCl.NCCCCc1ccc(CC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C22H25Cl2N3O3.ClH/c23-15-10-16(24)21-17(11-15)26-19(22(29)30)12-18(21)27-20(28)9-14-6-4-13(5-7-14)3-1-2-8-25;/h4-7,10-11,18-19,26H,1-3,8-9,12,25H2,(H,27,28)(H,29,30);1H/t18-,19+;/m0./s1
InChIKeyYUIMUJHFGIMBFK-GRTNUQQKSA-N
MW486.83 g/mol
LogP4.37
Rot. Bonds8

About (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride

(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride (PubChem CID 67690698) has the molecular formula C22H26Cl3N3O3 and a molecular weight of 486.83 g/mol. Its IUPAC name is (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
PubChem CID67690698
Molecular FormulaC22H26Cl3N3O3
Molecular Weight486.83 g/mol
Exact Mass485.10
IUPAC Name(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
SMILESCl.NCCCCc1ccc(CC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C22H25Cl2N3O3.ClH/c23-15-10-16(24)21-17(11-15)26-19(22(29)30)12-18(21)27-20(28)9-14-6-4-13(5-7-14)3-1-2-8-25;/h4-7,10-11,18-19,26H,1-3,8-9,12,25H2,(H,27,28)(H,29,30);1H/t18-,19+;/m0./s1
InChIKeyYUIMUJHFGIMBFK-GRTNUQQKSA-N
XLogP4.37
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.83
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride (CID 67690698) is (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride is Cl.NCCCCc1ccc(CC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride?
The InChIKey is YUIMUJHFGIMBFK-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3.ClH/c23-15-10-16(24)21-17(11-15)26-19(22(29)30)12-18(21)27-20(28)9-14-6-4-13(5-7-14)3-1-2-8-25;/h4-7,10-11,18-19,26H,1-3,8-9,12,25H2,(H,27,28)(H,29,30);1H/t18-,19+;/m0./s1.
What are the key properties of (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride?
(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride has a molecular weight of 486.83 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67690698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).