(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

C20H26Cl2N6O2 — CID 70009892

IUPAC(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
SMILESO=C(O)C1CC2CC(CN(Cc3nn[nH]n3)Cc3ccc(Cl)cc3Cl)CC[C@H]2CN1
InChIInChI=1S/C20H26Cl2N6O2/c21-16-4-3-14(17(22)7-16)10-28(11-19-24-26-27-25-19)9-12-1-2-13-8-23-18(20(29)30)6-15(13)5-12/h3-4,7,12-13,15,18,23H,1-2,5-6,8-11H2,(H,29,30)(H,24,25,26,27)/t12?,13-,15?,18?/m0/s1
InChIKeyFBNKUFYIJFPDBU-GBXQIFIISA-N
MW453.37 g/mol
LogP2.99
Rot. Bonds7

About (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

(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 (PubChem CID 70009892) has the molecular formula C20H26Cl2N6O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70009892
Molecular FormulaC20H26Cl2N6O2
Molecular Weight453.37 g/mol
Exact Mass452.15
IUPAC Name(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
SMILESO=C(O)C1CC2CC(CN(Cc3nn[nH]n3)Cc3ccc(Cl)cc3Cl)CC[C@H]2CN1
InChIInChI=1S/C20H26Cl2N6O2/c21-16-4-3-14(17(22)7-16)10-28(11-19-24-26-27-25-19)9-12-1-2-13-8-23-18(20(29)30)6-15(13)5-12/h3-4,7,12-13,15,18,23H,1-2,5-6,8-11H2,(H,29,30)(H,24,25,26,27)/t12?,13-,15?,18?/m0/s1
InChIKeyFBNKUFYIJFPDBU-GBXQIFIISA-N
XLogP2.99
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 70009894
(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
(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
(3S,4aR,6S,8aR)-6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 91310562
6-(2-carboxy-4-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 68625214
(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
(3S,4aR,6S,8aR)-6-(2-carboxy-5-chlorophenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 86604911
N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid
CID 173128465
N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 11674680
(3S,4aS,6S,8aR)-6-(2-carboxy-4-chlorophenoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 58845220
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C1CC2CC(CN(Cc3nn[nH]n3)Cc3ccc(Cl)cc3Cl)CC[C@H]2CN1.
What is the InChIKey of (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?
The InChIKey is FBNKUFYIJFPDBU-GBXQIFIISA-N. The full InChI is InChI=1S/C20H26Cl2N6O2/c21-16-4-3-14(17(22)7-16)10-28(11-19-24-26-27-25-19)9-12-1-2-13-8-23-18(20(29)30)6-15(13)5-12/h3-4,7,12-13,15,18,23H,1-2,5-6,8-11H2,(H,29,30)(H,24,25,26,27)/t12?,13-,15?,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70009892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).