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 70009894

IUPAC6-[[(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)CCC2CN1
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)
InChIKeyFBNKUFYIJFPDBU-UHFFFAOYSA-N
MW453.37 g/mol
LogP2.99
Rot. Bonds7

About 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

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 70009894) has the molecular formula C20H26Cl2N6O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 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 Name6-[[(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 CID70009894
Molecular FormulaC20H26Cl2N6O2
Molecular Weight453.37 g/mol
Exact Mass452.15
IUPAC Name6-[[(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)CCC2CN1
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)
InChIKeyFBNKUFYIJFPDBU-UHFFFAOYSA-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 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

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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)CCC2CN1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 70009894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).