(3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C21H27N5O4 — CID 168971421

IUPAC(3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC(CCc3nn[nH]n3)CCC2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H27N5O4/c27-20(28)18-11-17-10-14(7-9-19-22-24-25-23-19)6-8-16(17)12-26(18)21(29)30-13-15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H,27,28)(H,22,23,24,25)/t14?,16?,17-,18+/m1/s1
InChIKeyQBPOFKJJMYRJFS-SYNTWQANSA-N
MW413.48 g/mol
LogP2.66
Rot. Bonds6

About (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

(3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 168971421) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID168971421
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CC(CCc3nn[nH]n3)CCC2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H27N5O4/c27-20(28)18-11-17-10-14(7-9-19-22-24-25-23-19)6-8-16(17)12-26(18)21(29)30-13-15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H,27,28)(H,22,23,24,25)/t14?,16?,17-,18+/m1/s1
InChIKeyQBPOFKJJMYRJFS-SYNTWQANSA-N
XLogP2.66
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S)-1-(2-phenylmethoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 22880793
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 22344476
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548

Frequently Asked Questions

What is the IUPAC name of (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 168971421) is (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CC(CCc3nn[nH]n3)CCC2CN1C(=O)OCc1ccccc1.
What is the InChIKey of (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QBPOFKJJMYRJFS-SYNTWQANSA-N. The full InChI is InChI=1S/C21H27N5O4/c27-20(28)18-11-17-10-14(7-9-19-22-24-25-23-19)6-8-16(17)12-26(18)21(29)30-13-15-4-2-1-3-5-15/h1-5,14,16-18H,6-13H2,(H,27,28)(H,22,23,24,25)/t14?,16?,17-,18+/m1/s1.
What are the key properties of (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
(3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR)-2-phenylmethoxycarbonyl-6-[2-(2H-tetrazol-5-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 168971421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).