(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H22Cl2N4O2 — CID 118271085

IUPAC(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@H]2CN(Cc3ccc4[nH]ncc4c3)C[C@H]2C1
InChIInChI=1S/C22H22Cl2N4O2/c23-19-4-15(5-20(24)6-19)13-30-22(29)28-11-17-9-27(10-18(17)12-28)8-14-1-2-21-16(3-14)7-25-26-21/h1-7,17-18H,8-13H2,(H,25,26)/t17-,18+
InChIKeyYMJCEHVQHGMQMO-HDICACEKSA-N
MW445.35 g/mol
LogP4.57
Rot. Bonds4

About (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118271085) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118271085
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@H]2CN(Cc3ccc4[nH]ncc4c3)C[C@H]2C1
InChIInChI=1S/C22H22Cl2N4O2/c23-19-4-15(5-20(24)6-19)13-30-22(29)28-11-17-9-27(10-18(17)12-28)8-14-1-2-21-16(3-14)7-25-26-21/h1-7,17-18H,8-13H2,(H,25,26)/t17-,18+
InChIKeyYMJCEHVQHGMQMO-HDICACEKSA-N
XLogP4.57
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270481
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
(3,5-dichlorophenyl)methyl (3aR,6aS)-2-(4-hydroxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86298903
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
N-[4-[[3-(1H-indazol-5-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 59159232
1H-indazol-5-ylmethyl 1-methylcyclopropane-1-carboxylate
CID 167800300
(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 146190578
5-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159015
1-benzyl-4-(3-chlorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 117073630
4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid
CID 118270600
(3,5-dichlorophenyl)methyl (3aS,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185054

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118271085) is (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@H]2CN(Cc3ccc4[nH]ncc4c3)C[C@H]2C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is YMJCEHVQHGMQMO-HDICACEKSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c23-19-4-15(5-20(24)6-19)13-30-22(29)28-11-17-9-27(10-18(17)12-28)8-14-1-2-21-16(3-14)7-25-26-21/h1-7,17-18H,8-13H2,(H,25,26)/t17-,18+.
What are the key properties of (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 445.35 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118271085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).