(8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride

C20H28Cl4N6O2 — CID 70010456

IUPAC(8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CC2CC(CN(Cc3ccc(Cl)c(Cl)c3)Cc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C20H26Cl2N6O2.2ClH/c21-16-4-2-13(6-17(16)22)10-28(11-19-24-26-27-25-19)9-12-1-3-14-8-23-18(20(29)30)7-15(14)5-12;;/h2,4,6,12,14-15,18,23H,1,3,5,7-11H2,(H,29,30)(H,24,25,26,27);2*1H/t12?,14-,15?,18?;;/m0../s1
InChIKeySBBCOXHZLKLTSO-OODIVXHKSA-N
MW526.30 g/mol
LogP3.83
Rot. Bonds7

About (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride

(8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride (PubChem CID 70010456) has the molecular formula C20H28Cl4N6O2 and a molecular weight of 526.30 g/mol. Its IUPAC name is (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride
PubChem CID70010456
Molecular FormulaC20H28Cl4N6O2
Molecular Weight526.30 g/mol
Exact Mass524.10
IUPAC Name(8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CC2CC(CN(Cc3ccc(Cl)c(Cl)c3)Cc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C20H26Cl2N6O2.2ClH/c21-16-4-2-13(6-17(16)22)10-28(11-19-24-26-27-25-19)9-12-1-3-14-8-23-18(20(29)30)7-15(14)5-12;;/h2,4,6,12,14-15,18,23H,1,3,5,7-11H2,(H,29,30)(H,24,25,26,27);2*1H/t12?,14-,15?,18?;;/m0../s1
InChIKeySBBCOXHZLKLTSO-OODIVXHKSA-N
XLogP3.83
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.30
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

(6S)-6-[[(4-fluorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 142812312
(8aR)-6-[[(2,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70009892
(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 68766849
ethane;6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid;tungsten
CID 168971353
[4-[[bis[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;ethanol
CID 142934441
[4-[[benzyl-[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934507
1-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106604413
(3S,6S)-6-[4-methyl-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10269711
(3S,4aS,6S,8aR)-6-[5-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 72544636
[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 170194486
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 142750510
6-[[2-acetamidooxyprop-2-enyl(ethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 142812314

Frequently Asked Questions

What is the IUPAC name of (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride?
The IUPAC name of (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride (CID 70010456) is (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride?
The canonical SMILES for (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)C1CC2CC(CN(Cc3ccc(Cl)c(Cl)c3)Cc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride?
The InChIKey is SBBCOXHZLKLTSO-OODIVXHKSA-N. The full InChI is InChI=1S/C20H26Cl2N6O2.2ClH/c21-16-4-2-13(6-17(16)22)10-28(11-19-24-26-27-25-19)9-12-1-3-14-8-23-18(20(29)30)7-15(14)5-12;;/h2,4,6,12,14-15,18,23H,1,3,5,7-11H2,(H,29,30)(H,24,25,26,27);2*1H/t12?,14-,15?,18?;;/m0../s1.
What are the key properties of (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride?
(8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride has a molecular weight of 526.30 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-6-[[(3,4-dichlorophenyl)methyl-(2H-tetrazol-5-ylmethyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 70010456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).