(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

C22H27ClN6O — CID 171709735

IUPAC(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(Cc4ccc(-c5nn[nH]n5)cc4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C22H26N6O.ClH/c1-27-12-18-13-28(11-15-3-5-17(6-4-15)22-23-25-26-24-22)14-20(18)21(27)16-7-9-19(29-2)10-8-16;/h3-10,18,20-21H,11-14H2,1-2H3,(H,23,24,25,26);1H/t18-,20+,21-;/m0./s1
InChIKeyHHJZKQAHHRFNDB-JUFSGVNBSA-N
MW426.95 g/mol
LogP3.03
Rot. Bonds5

About (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 171709735) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID171709735
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(Cc4ccc(-c5nn[nH]n5)cc4)C[C@@H]3CN2C)cc1.Cl
InChIInChI=1S/C22H26N6O.ClH/c1-27-12-18-13-28(11-15-3-5-17(6-4-15)22-23-25-26-24-22)14-20(18)21(27)16-7-9-19(29-2)10-8-16;/h3-10,18,20-21H,11-14H2,1-2H3,(H,23,24,25,26);1H/t18-,20+,21-;/m0./s1
InChIKeyHHJZKQAHHRFNDB-JUFSGVNBSA-N
XLogP3.03
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708057
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329615
5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 171708283
5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride
CID 171329781
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
CID 171331019
(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171711507
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
CID 171709977
2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 171329567
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(5-propylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329934
4-methyl-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperidine
CID 3244608
1-[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 171914960

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (CID 171709735) is (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is COc1ccc([C@H]2[C@@H]3CN(Cc4ccc(-c5nn[nH]n5)cc4)C[C@@H]3CN2C)cc1.Cl.
What is the InChIKey of (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is HHJZKQAHHRFNDB-JUFSGVNBSA-N. The full InChI is InChI=1S/C22H26N6O.ClH/c1-27-12-18-13-28(11-15-3-5-17(6-4-15)22-23-25-26-24-22)14-20(18)21(27)16-7-9-19(29-2)10-8-16;/h3-10,18,20-21H,11-14H2,1-2H3,(H,23,24,25,26);1H/t18-,20+,21-;/m0./s1.
What are the key properties of (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 171709735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).