(3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C14H23N5O2 — CID 10613670

IUPAC(3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCC(C[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1)c1nn[nH]n1
InChIInChI=1S/C14H23N5O2/c1-8(13-16-18-19-17-13)4-9-2-3-10-7-15-12(14(20)21)6-11(10)5-9/h8-12,15H,2-7H2,1H3,(H,20,21)(H,16,17,18,19)/t8?,9-,10+,11-,12+/m1/s1
InChIKeyMWDGJXHTFSMRRM-FGLXMSFASA-N
MW293.37 g/mol
LogP1.17
Rot. Bonds4

About (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 10613670) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID10613670
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name(3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCC(C[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1)c1nn[nH]n1
InChIInChI=1S/C14H23N5O2/c1-8(13-16-18-19-17-13)4-9-2-3-10-7-15-12(14(20)21)6-11(10)5-9/h8-12,15H,2-7H2,1H3,(H,20,21)(H,16,17,18,19)/t8?,9-,10+,11-,12+/m1/s1
InChIKeyMWDGJXHTFSMRRM-FGLXMSFASA-N
XLogP1.17
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-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 (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 10613670) is (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is CC(C[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1)c1nn[nH]n1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is MWDGJXHTFSMRRM-FGLXMSFASA-N. The full InChI is InChI=1S/C14H23N5O2/c1-8(13-16-18-19-17-13)4-9-2-3-10-7-15-12(14(20)21)6-11(10)5-9/h8-12,15H,2-7H2,1H3,(H,20,21)(H,16,17,18,19)/t8?,9-,10+,11-,12+/m1/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 10613670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).