[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone

C25H25ClN6O2 — CID 118271032

IUPAC[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC2=CN(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)C[C@@H]2C1
InChIInChI=1S/C25H25ClN6O2/c26-21-4-1-16(2-5-21)17-7-9-30(10-8-17)25(34)32-14-19-12-31(13-20(19)15-32)24(33)18-3-6-22-23(11-18)28-29-27-22/h1-6,11,14,17,20H,7-10,12-13,15H2,(H,27,28,29)/t20-/m0/s1
InChIKeyAVYQKSKFNWTEKG-FQEVSTJZSA-N
MW476.97 g/mol
LogP3.88
Rot. Bonds2

About [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone

[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone (PubChem CID 118271032) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
PubChem CID118271032
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC2=CN(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)C[C@@H]2C1
InChIInChI=1S/C25H25ClN6O2/c26-21-4-1-16(2-5-21)17-7-9-30(10-8-17)25(34)32-14-19-12-31(13-20(19)15-32)24(33)18-3-6-22-23(11-18)28-29-27-22/h1-6,11,14,17,20H,7-10,12-13,15H2,(H,27,28,29)/t20-/m0/s1
InChIKeyAVYQKSKFNWTEKG-FQEVSTJZSA-N
XLogP3.88
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(6aR)-5-(5-chloro-1H-indole-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118555819
cyclohexylmethyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270669
[(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118556013
1-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 66600834
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 118270543
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone
CID 122651587
(E)-1-[6-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 139458709
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270177

Frequently Asked Questions

What is the IUPAC name of [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?
The IUPAC name of [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone (CID 118271032) is [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone.
What is the SMILES notation for [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?
The canonical SMILES for [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone is O=C(c1ccc2n[nH]nc2c1)N1CC2=CN(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)C[C@@H]2C1.
What is the InChIKey of [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?
The InChIKey is AVYQKSKFNWTEKG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c26-21-4-1-16(2-5-21)17-7-9-30(10-8-17)25(34)32-14-19-12-31(13-20(19)15-32)24(33)18-3-6-22-23(11-18)28-29-27-22/h1-6,11,14,17,20H,7-10,12-13,15H2,(H,27,28,29)/t20-/m0/s1.
What are the key properties of [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone?
[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone has a molecular weight of 476.97 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 118271032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).