(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C20H19Cl2N3O3 — CID 67691045

IUPAC(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C1Cc2ccccc2CN1
InChIInChI=1S/C20H19Cl2N3O3/c21-12-6-13(22)18-14(7-12)24-17(20(27)28)8-15(18)25-19(26)16-5-10-3-1-2-4-11(10)9-23-16/h1-4,6-7,15-17,23-24H,5,8-9H2,(H,25,26)(H,27,28)/t15-,16?,17+/m0/s1
InChIKeyDRJNABNEPWXXNF-RPCGPGEBSA-N
MW420.30 g/mol
LogP3.13
Rot. Bonds3

About (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 67691045) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID67691045
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C1Cc2ccccc2CN1
InChIInChI=1S/C20H19Cl2N3O3/c21-12-6-13(22)18-14(7-12)24-17(20(27)28)8-15(18)25-19(26)16-5-10-3-1-2-4-11(10)9-23-16/h1-4,6-7,15-17,23-24H,5,8-9H2,(H,25,26)(H,27,28)/t15-,16?,17+/m0/s1
InChIKeyDRJNABNEPWXXNF-RPCGPGEBSA-N
XLogP3.13
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5,7-dichloro-4-(naphthalene-2-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747384
(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690723
5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747444
5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747533
5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747420
N-(2-phenylcyclopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119281644
methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 15168541
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690698

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 67691045) is (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C1Cc2ccccc2CN1.
What is the InChIKey of (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is DRJNABNEPWXXNF-RPCGPGEBSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c21-12-6-13(22)18-14(7-12)24-17(20(27)28)8-15(18)25-19(26)16-5-10-3-1-2-4-11(10)9-23-16/h1-4,6-7,15-17,23-24H,5,8-9H2,(H,25,26)(H,27,28)/t15-,16?,17+/m0/s1.
What are the key properties of (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 420.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 67691045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).