(8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C20H26ClN3O2 — CID 70297118

IUPAC(8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CC(=O)N3CCC[C@@H]3C2=O)CC1
InChIInChI=1S/C20H26ClN3O2/c21-15-4-1-3-14(11-15)20(13-22)8-6-16(7-9-20)24-12-18(25)23-10-2-5-17(23)19(24)26/h1,3-4,11,16-17H,2,5-10,12-13,22H2/t16?,17-,20?/m1/s1
InChIKeyIJEXRONSGLQNSU-OHTSDLOESA-N
MW375.90 g/mol
LogP2.31
Rot. Bonds3

About (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 70297118) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID70297118
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name(8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CC(=O)N3CCC[C@@H]3C2=O)CC1
InChIInChI=1S/C20H26ClN3O2/c21-15-4-1-3-14(11-15)20(13-22)8-6-16(7-9-20)24-12-18(25)23-10-2-5-17(23)19(24)26/h1,3-4,11,16-17H,2,5-10,12-13,22H2/t16?,17-,20?/m1/s1
InChIKeyIJEXRONSGLQNSU-OHTSDLOESA-N
XLogP2.31
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one
CID 70295374
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one
CID 70297048
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione
CID 71184394
4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-amine
CID 69039976
4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]benzaldehyde
CID 174584773
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-butylimidazolidin-2-one
CID 71184611
4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]benzamide;hydrochloride
CID 71184532
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
CID 70296560
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
CID 89350383
5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride
CID 71184627
1-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-4-yl]piperidin-2-one;1-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-4-yl]pyrrolidin-2-one;[4-(4-benzylpiperidin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methanamine;[4-(4-methylpiperidin-1-yl)-1-phenylcyclohexyl]methanamine
CID 158021751
3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-1,3-oxazolidin-2-one;hydrochloride
CID 71184368

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 70297118) is (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is NCC1(c2cccc(Cl)c2)CCC(N2CC(=O)N3CCC[C@@H]3C2=O)CC1.
What is the InChIKey of (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is IJEXRONSGLQNSU-OHTSDLOESA-N. The full InChI is InChI=1S/C20H26ClN3O2/c21-15-4-1-3-14(11-15)20(13-22)8-6-16(7-9-20)24-12-18(25)23-10-2-5-17(23)19(24)26/h1,3-4,11,16-17H,2,5-10,12-13,22H2/t16?,17-,20?/m1/s1.
What are the key properties of (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 375.90 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 70297118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).