[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride

C25H36ClN3O2 — CID 52941289

IUPAC[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
SMILESCOc1cccc2c(C(=O)N3C[C@@H]4CCCN4C[C@H]3C)cn(CC3CCCCC3)c12.Cl
InChIInChI=1S/C25H35N3O2.ClH/c1-18-14-26-13-7-10-20(26)16-28(18)25(29)22-17-27(15-19-8-4-3-5-9-19)24-21(22)11-6-12-23(24)30-2;/h6,11-12,17-20H,3-5,7-10,13-16H2,1-2H3;1H/t18-,20+;/m1./s1
InChIKeyQNRFAYBLRUYEFW-VDWUQFQWSA-N
MW446.04 g/mol
LogP4.96
Rot. Bonds4

About [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride

[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride (PubChem CID 52941289) has the molecular formula C25H36ClN3O2 and a molecular weight of 446.04 g/mol. Its IUPAC name is [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
PubChem CID52941289
Molecular FormulaC25H36ClN3O2
Molecular Weight446.04 g/mol
Exact Mass445.25
IUPAC Name[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
SMILESCOc1cccc2c(C(=O)N3C[C@@H]4CCCN4C[C@H]3C)cn(CC3CCCCC3)c12.Cl
InChIInChI=1S/C25H35N3O2.ClH/c1-18-14-26-13-7-10-20(26)16-28(18)25(29)22-17-27(15-19-8-4-3-5-9-19)24-21(22)11-6-12-23(24)30-2;/h6,11-12,17-20H,3-5,7-10,13-16H2,1-2H3;1H/t18-,20+;/m1./s1
InChIKeyQNRFAYBLRUYEFW-VDWUQFQWSA-N
XLogP4.96
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The IUPAC name of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride (CID 52941289) is [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride is COc1cccc2c(C(=O)N3C[C@@H]4CCCN4C[C@H]3C)cn(CC3CCCCC3)c12.Cl.
What is the InChIKey of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The InChIKey is QNRFAYBLRUYEFW-VDWUQFQWSA-N. The full InChI is InChI=1S/C25H35N3O2.ClH/c1-18-14-26-13-7-10-20(26)16-28(18)25(29)22-17-27(15-19-8-4-3-5-9-19)24-21(22)11-6-12-23(24)30-2;/h6,11-12,17-20H,3-5,7-10,13-16H2,1-2H3;1H/t18-,20+;/m1./s1.
What are the key properties of [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride has a molecular weight of 446.04 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 52941289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).