(1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C23H25ClN2 — CID 7464266

IUPAC(1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC[C@@H]1[C@H]2CCCN2CCN1Cc1c2ccccc2c(Cl)c2ccccc12
InChIInChI=1S/C23H25ClN2/c1-16-22-11-6-12-25(22)13-14-26(16)15-21-17-7-2-4-9-19(17)23(24)20-10-5-3-8-18(20)21/h2-5,7-10,16,22H,6,11-15H2,1H3/t16-,22-/m1/s1
InChIKeyQMVKJKBSFFRFFU-OPAMFIHVSA-N
MW364.92 g/mol
LogP5.31
Rot. Bonds2

About (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 7464266) has the molecular formula C23H25ClN2 and a molecular weight of 364.92 g/mol. Its IUPAC name is (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID7464266
Molecular FormulaC23H25ClN2
Molecular Weight364.92 g/mol
Exact Mass364.17
IUPAC Name(1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC[C@@H]1[C@H]2CCCN2CCN1Cc1c2ccccc2c(Cl)c2ccccc12
InChIInChI=1S/C23H25ClN2/c1-16-22-11-6-12-25(22)13-14-26(16)15-21-17-7-2-4-9-19(17)23(24)20-10-5-3-8-18(20)21/h2-5,7-10,16,22H,6,11-15H2,1H3/t16-,22-/m1/s1
InChIKeyQMVKJKBSFFRFFU-OPAMFIHVSA-N
XLogP5.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.92
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(1R,8aR)-1-methyl-2-[(4-phenylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1351332
2-methyl-1-[[4-[(2-methyl-3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 166201846
(1S,8aS)-2-[(2,5-dimethylphenyl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 51637608
2-[(2-chlorophenyl)methyl]-1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 2867916
1-(1-benzyl-2-methylpyrrolidin-3-yl)pyrrole
CID 130559023
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
(3S)-2-[(2,6-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211191
4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 166265323
3-[(1-cyclohexyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-9-ethylcarbazole
CID 10001915
1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
CID 123575402
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
2-(1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(3-phenyl-1-adamantyl)acetamide
CID 71017966

Frequently Asked Questions

What is the IUPAC name of (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 7464266) is (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C[C@@H]1[C@H]2CCCN2CCN1Cc1c2ccccc2c(Cl)c2ccccc12.
What is the InChIKey of (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is QMVKJKBSFFRFFU-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H25ClN2/c1-16-22-11-6-12-25(22)13-14-26(16)15-21-17-7-2-4-9-19(17)23(24)20-10-5-3-8-18(20)21/h2-5,7-10,16,22H,6,11-15H2,1H3/t16-,22-/m1/s1.
What are the key properties of (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 364.92 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aR)-2-[(10-chloroanthracen-9-yl)methyl]-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 7464266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).