(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride

C17H21Cl2N5O3 — CID 72544191

IUPAC(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccc(Cl)cc3-c3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C17H20ClN5O3.ClH/c18-11-2-4-15(13(7-11)16-20-22-23-21-16)26-12-3-1-9-8-19-14(17(24)25)6-10(9)5-12;/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,24,25)(H,20,21,22,23);1H/t9-,10+,12-,14-;/m0./s1
InChIKeyRLAKWYBPQIWYAM-CDROLBIXSA-N
MW414.29 g/mol
LogP2.55
Rot. Bonds4

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

(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 72544191) has the molecular formula C17H21Cl2N5O3 and a molecular weight of 414.29 g/mol. Its IUPAC name is (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
PubChem CID72544191
Molecular FormulaC17H21Cl2N5O3
Molecular Weight414.29 g/mol
Exact Mass413.10
IUPAC Name(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccc(Cl)cc3-c3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C17H20ClN5O3.ClH/c18-11-2-4-15(13(7-11)16-20-22-23-21-16)26-12-3-1-9-8-19-14(17(24)25)6-10(9)5-12;/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,24,25)(H,20,21,22,23);1H/t9-,10+,12-,14-;/m0./s1
InChIKeyRLAKWYBPQIWYAM-CDROLBIXSA-N
XLogP2.55
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride (CID 72544191) is (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccc(Cl)cc3-c3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is RLAKWYBPQIWYAM-CDROLBIXSA-N. The full InChI is InChI=1S/C17H20ClN5O3.ClH/c18-11-2-4-15(13(7-11)16-20-22-23-21-16)26-12-3-1-9-8-19-14(17(24)25)6-10(9)5-12;/h2,4,7,9-10,12,14,19H,1,3,5-6,8H2,(H,24,25)(H,20,21,22,23);1H/t9-,10+,12-,14-;/m0./s1.
What are the key properties of (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride?
(3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 414.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6S,8aR)-6-[4-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 72544191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).