(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

C20H27FN6O2 — CID 142812312

IUPAC(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
SMILESO=C(O)C1CC2C[C@@H](CN(Cc3ccc(F)cc3)Cc3nn[nH]n3)CCC2CN1
InChIInChI=1S/C20H27FN6O2/c21-17-5-2-13(3-6-17)10-27(12-19-23-25-26-24-19)11-14-1-4-15-9-22-18(20(28)29)8-16(15)7-14/h2-3,5-6,14-16,18,22H,1,4,7-12H2,(H,28,29)(H,23,24,25,26)/t14-,15?,16?,18?/m0/s1
InChIKeyJXAJVTCFKVFSSR-JFPDKAJLSA-N
MW402.47 g/mol
LogP1.82
Rot. Bonds7

About (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

(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 (PubChem CID 142812312) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142812312
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name(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
SMILESO=C(O)C1CC2C[C@@H](CN(Cc3ccc(F)cc3)Cc3nn[nH]n3)CCC2CN1
InChIInChI=1S/C20H27FN6O2/c21-17-5-2-13(3-6-17)10-27(12-19-23-25-26-24-19)11-14-1-4-15-9-22-18(20(28)29)8-16(15)7-14/h2-3,5-6,14-16,18,22H,1,4,7-12H2,(H,28,29)(H,23,24,25,26)/t14-,15?,16?,18?/m0/s1
InChIKeyJXAJVTCFKVFSSR-JFPDKAJLSA-N
XLogP1.82
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C1CC2C[C@@H](CN(Cc3ccc(F)cc3)Cc3nn[nH]n3)CCC2CN1.
What is the InChIKey of (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?
The InChIKey is JXAJVTCFKVFSSR-JFPDKAJLSA-N. The full InChI is InChI=1S/C20H27FN6O2/c21-17-5-2-13(3-6-17)10-27(12-19-23-25-26-24-19)11-14-1-4-15-9-22-18(20(28)29)8-16(15)7-14/h2-3,5-6,14-16,18,22H,1,4,7-12H2,(H,28,29)(H,23,24,25,26)/t14-,15?,16?,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142812312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).