3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

C23H28ClN5O2 — CID 163159773

IUPAC3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NCc3cccc(Cl)c3)CN12)NCc1cccnc1
InChIInChI=1S/C23H28ClN5O2/c24-18-5-1-3-16(9-18)12-26-19-10-21-23(31)28-14-20(29(21)15-19)6-7-22(30)27-13-17-4-2-8-25-11-17/h1-5,8-9,11,19-21,26H,6-7,10,12-15H2,(H,27,30)(H,28,31)/t19-,20-,21-/m1/s1
InChIKeyQNZQBTQWGSLUHM-NJDAHSKKSA-N
MW441.96 g/mol
LogP1.86
Rot. Bonds8

About 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 163159773) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID163159773
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NCc3cccc(Cl)c3)CN12)NCc1cccnc1
InChIInChI=1S/C23H28ClN5O2/c24-18-5-1-3-16(9-18)12-26-19-10-21-23(31)28-14-20(29(21)15-19)6-7-22(30)27-13-17-4-2-8-25-11-17/h1-5,8-9,11,19-21,26H,6-7,10,12-15H2,(H,27,30)(H,28,31)/t19-,20-,21-/m1/s1
InChIKeyQNZQBTQWGSLUHM-NJDAHSKKSA-N
XLogP1.86
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide with MolForge

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Related Compounds

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CID 163124258
(4R,7S,8aS)-7-[(3-chlorophenyl)methylamino]-4-(3-morpholin-4-yl-3-oxopropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
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CID 25317694
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3-[7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
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3-[1-methyl-6-(1-methylpiperidin-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 163159773) is 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide is O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NCc3cccc(Cl)c3)CN12)NCc1cccnc1.
What is the InChIKey of 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is QNZQBTQWGSLUHM-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c24-18-5-1-3-16(9-18)12-26-19-10-21-23(31)28-14-20(29(21)15-19)6-7-22(30)27-13-17-4-2-8-25-11-17/h1-5,8-9,11,19-21,26H,6-7,10,12-15H2,(H,27,30)(H,28,31)/t19-,20-,21-/m1/s1.
What are the key properties of 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 441.96 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 163159773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).