4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide

C26H31N5O4 — CID 66589619

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide
SMILESCOc1cc(COc2cc(NC(=O)c3ccc(N4CCN5CCCC5C4)cc3)[nH]n2)cc(OC)c1
InChIInChI=1S/C26H31N5O4/c1-33-22-12-18(13-23(14-22)34-2)17-35-25-15-24(28-29-25)27-26(32)19-5-7-20(8-6-19)31-11-10-30-9-3-4-21(30)16-31/h5-8,12-15,21H,3-4,9-11,16-17H2,1-2H3,(H2,27,28,29,32)
InChIKeyAJRZAIWDKUDXTA-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.54
Rot. Bonds8

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide (PubChem CID 66589619) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide
PubChem CID66589619
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide
SMILESCOc1cc(COc2cc(NC(=O)c3ccc(N4CCN5CCCC5C4)cc3)[nH]n2)cc(OC)c1
InChIInChI=1S/C26H31N5O4/c1-33-22-12-18(13-23(14-22)34-2)17-35-25-15-24(28-29-25)27-26(32)19-5-7-20(8-6-19)31-11-10-30-9-3-4-21(30)16-31/h5-8,12-15,21H,3-4,9-11,16-17H2,1-2H3,(H2,27,28,29,32)
InChIKeyAJRZAIWDKUDXTA-UHFFFAOYSA-N
XLogP3.54
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide (CID 66589619) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide is COc1cc(COc2cc(NC(=O)c3ccc(N4CCN5CCCC5C4)cc3)[nH]n2)cc(OC)c1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide?
The InChIKey is AJRZAIWDKUDXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-33-22-12-18(13-23(14-22)34-2)17-35-25-15-24(28-29-25)27-26(32)19-5-7-20(8-6-19)31-11-10-30-9-3-4-21(30)16-31/h5-8,12-15,21H,3-4,9-11,16-17H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 66589619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).