[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride

C23H31Cl2N5O — CID 171686642

IUPAC[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride
SMILESCc1nc(N2CCCCC2)ncc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H29N5O.2ClH/c1-16-19(14-25-23(26-16)27-10-6-3-7-11-27)22(29)28-15-18-12-24-13-20(18)21(28)17-8-4-2-5-9-17;;/h2,4-5,8-9,14,18,20-21,24H,3,6-7,10-13,15H2,1H3;2*1H/t18-,20-,21+;;/m0../s1
InChIKeyVEGLPMWDKGKWGW-VYEOLCPUSA-N
MW464.44 g/mol
LogP3.65
Rot. Bonds3

About [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride

[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride (PubChem CID 171686642) has the molecular formula C23H31Cl2N5O and a molecular weight of 464.44 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride
PubChem CID171686642
Molecular FormulaC23H31Cl2N5O
Molecular Weight464.44 g/mol
Exact Mass463.19
IUPAC Name[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride
SMILESCc1nc(N2CCCCC2)ncc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C23H29N5O.2ClH/c1-16-19(14-25-23(26-16)27-10-6-3-7-11-27)22(29)28-15-18-12-24-13-20(18)21(28)17-8-4-2-5-9-17;;/h2,4-5,8-9,14,18,20-21,24H,3,6-7,10-13,15H2,1H3;2*1H/t18-,20-,21+;;/m0../s1
InChIKeyVEGLPMWDKGKWGW-VYEOLCPUSA-N
XLogP3.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 171325216
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)phenyl]methanone;hydrochloride
CID 171711441
(3S,4S)-4-cyclopropyl-1-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72869164
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propan-1-one;hydrochloride
CID 171712215
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
CID 126446397
[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-aminopyrimidin-5-yl)phenyl]methanone;dihydrochloride
CID 171339573
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,3-dimethylphenoxy)ethanone;hydrochloride
CID 171707692
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone;hydrochloride
CID 171709290
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 171709417
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-fluorophenyl)methanone;hydrochloride
CID 171708691
4-methyl-2-(3-phenylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83178302

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride (CID 171686642) is [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride is Cc1nc(N2CCCCC2)ncc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride?
The InChIKey is VEGLPMWDKGKWGW-VYEOLCPUSA-N. The full InChI is InChI=1S/C23H29N5O.2ClH/c1-16-19(14-25-23(26-16)27-10-6-3-7-11-27)22(29)28-15-18-12-24-13-20(18)21(28)17-8-4-2-5-9-17;;/h2,4-5,8-9,14,18,20-21,24H,3,6-7,10-13,15H2,1H3;2*1H/t18-,20-,21+;;/m0../s1.
What are the key properties of [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride?
[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride has a molecular weight of 464.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 171686642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).