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

C13H21N5O2 — CID 10540645

IUPAC(1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
SMILESO=C(O)[C@@H]1NCC[C@H]2CC(CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C13H21N5O2/c19-13(20)12-10-3-1-8(7-9(10)5-6-14-12)2-4-11-15-17-18-16-11/h8-10,12,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8?,9-,10+,12+/m0/s1
InChIKeyMHRIUYCCKVAWOZ-CATGTTOSSA-N
MW279.34 g/mol
LogP0.61
Rot. Bonds4

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

(1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid (PubChem CID 10540645) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
PubChem CID10540645
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
SMILESO=C(O)[C@@H]1NCC[C@H]2CC(CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C13H21N5O2/c19-13(20)12-10-3-1-8(7-9(10)5-6-14-12)2-4-11-15-17-18-16-11/h8-10,12,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8?,9-,10+,12+/m0/s1
InChIKeyMHRIUYCCKVAWOZ-CATGTTOSSA-N
XLogP0.61
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid?
The IUPAC name of (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid (CID 10540645) is (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid is O=C(O)[C@@H]1NCC[C@H]2CC(CCc3nn[nH]n3)CC[C@H]21.
What is the InChIKey of (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid?
The InChIKey is MHRIUYCCKVAWOZ-CATGTTOSSA-N. The full InChI is InChI=1S/C13H21N5O2/c19-13(20)12-10-3-1-8(7-9(10)5-6-14-12)2-4-11-15-17-18-16-11/h8-10,12,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8?,9-,10+,12+/m0/s1.
What are the key properties of (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid?
(1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 10540645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).