1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one

C22H21Cl2N5O2 — CID 118270503

IUPAC1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one
SMILESO=C(CCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C22H21Cl2N5O2/c23-17-5-13(6-18(24)8-17)1-4-21(30)28-9-15-11-29(12-16(15)10-28)22(31)14-2-3-19-20(7-14)26-27-25-19/h2-3,5-8,15-16H,1,4,9-12H2,(H,25,26,27)/t15-,16+
InChIKeyCRBLYFVTCRENGL-IYBDPMFKSA-N
MW458.35 g/mol
LogP3.43
Rot. Bonds4

About 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one

1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one (PubChem CID 118270503) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one
PubChem CID118270503
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one
SMILESO=C(CCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C22H21Cl2N5O2/c23-17-5-13(6-18(24)8-17)1-4-21(30)28-9-15-11-29(12-16(15)10-28)22(31)14-2-3-19-20(7-14)26-27-25-19/h2-3,5-8,15-16H,1,4,9-12H2,(H,25,26,27)/t15-,16+
InChIKeyCRBLYFVTCRENGL-IYBDPMFKSA-N
XLogP3.43
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one?
The IUPAC name of 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one (CID 118270503) is 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one is O=C(CCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one?
The InChIKey is CRBLYFVTCRENGL-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c23-17-5-13(6-18(24)8-17)1-4-21(30)28-9-15-11-29(12-16(15)10-28)22(31)14-2-3-19-20(7-14)26-27-25-19/h2-3,5-8,15-16H,1,4,9-12H2,(H,25,26,27)/t15-,16+.
What are the key properties of 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one?
1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one has a molecular weight of 458.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(3,5-dichlorophenyl)propan-1-one is sourced from PubChem (CID 118270503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).