2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole

C19H28N4 — CID 95792196

IUPAC2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole
SMILESCCCn1c(CN2C[C@H]3CCCN3C[C@H]2C)nc2ccccc21
InChIInChI=1S/C19H28N4/c1-3-10-23-18-9-5-4-8-17(18)20-19(23)14-22-13-16-7-6-11-21(16)12-15(22)2/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyXIXUFCARCVYXMU-HZPDHXFCSA-N
MW312.46 g/mol
LogP3.11
Rot. Bonds4

About 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole

2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole (PubChem CID 95792196) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole.

Molecular Properties

Compound Name2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole
PubChem CID95792196
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole
SMILESCCCn1c(CN2C[C@H]3CCCN3C[C@H]2C)nc2ccccc21
InChIInChI=1S/C19H28N4/c1-3-10-23-18-9-5-4-8-17(18)20-19(23)14-22-13-16-7-6-11-21(16)12-15(22)2/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyXIXUFCARCVYXMU-HZPDHXFCSA-N
XLogP3.11
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole with MolForge

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Related Compounds

(3R,7R,8aR)-3-methyl-2-[(1-propylbenzimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 92590755
1-ethyl-2-[(3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzimidazole
CID 45204631
2-[(4-methylpiperidin-1-yl)methyl]-1-propylbenzimidazole
CID 6491176
1-[(1-propylbenzimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 79753236
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
2-[(6-chloro-2-pyridinyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79038404
3-[2-[(2-methylpiperidin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol
CID 82311802
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole;hydrochloride
CID 171151742
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
1-cyclopropyl-N-[(1-propylbenzimidazol-2-yl)methyl]piperidin-4-amine
CID 119137487
1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
CID 75515087
(4aS,8aS)-1-[(1-propylbenzimidazol-2-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
CID 97144204

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole?
The IUPAC name of 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole (CID 95792196) is 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole.
What is the SMILES notation for 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole?
The canonical SMILES for 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole is CCCn1c(CN2C[C@H]3CCCN3C[C@H]2C)nc2ccccc21.
What is the InChIKey of 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole?
The InChIKey is XIXUFCARCVYXMU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N4/c1-3-10-23-18-9-5-4-8-17(18)20-19(23)14-22-13-16-7-6-11-21(16)12-15(22)2/h4-5,8-9,15-16H,3,6-7,10-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole?
2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole has a molecular weight of 312.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1-propylbenzimidazole is sourced from PubChem (CID 95792196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).