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

C23H27ClN6O3 — CID 26762377

IUPAC3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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](NC(=O)Nc3cccc(Cl)c3)CN12)NCc1cccnc1
InChIInChI=1S/C23H27ClN6O3/c24-16-4-1-5-17(9-16)28-23(33)29-18-10-20-22(32)27-13-19(30(20)14-18)6-7-21(31)26-12-15-3-2-8-25-11-15/h1-5,8-9,11,18-20H,6-7,10,12-14H2,(H,26,31)(H,27,32)(H2,28,29,33)/t18-,19+,20-/m0/s1
InChIKeyRIFSAWLYFWEAMH-ZCNNSNEGSA-N
MW470.96 g/mol
LogP1.89
Rot. Bonds7

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

3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 26762377) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID26762377
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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](NC(=O)Nc3cccc(Cl)c3)CN12)NCc1cccnc1
InChIInChI=1S/C23H27ClN6O3/c24-16-4-1-5-17(9-16)28-23(33)29-18-10-20-22(32)27-13-19(30(20)14-18)6-7-21(31)26-12-15-3-2-8-25-11-15/h1-5,8-9,11,18-20H,6-7,10,12-14H2,(H,26,31)(H,27,32)(H2,28,29,33)/t18-,19+,20-/m0/s1
InChIKeyRIFSAWLYFWEAMH-ZCNNSNEGSA-N
XLogP1.89
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 26762377) is 3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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](NC(=O)Nc3cccc(Cl)c3)CN12)NCc1cccnc1.
What is the InChIKey of 3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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 RIFSAWLYFWEAMH-ZCNNSNEGSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c24-16-4-1-5-17(9-16)28-23(33)29-18-10-20-22(32)27-13-19(30(20)14-18)6-7-21(31)26-12-15-3-2-8-25-11-15/h1-5,8-9,11,18-20H,6-7,10,12-14H2,(H,26,31)(H,27,32)(H2,28,29,33)/t18-,19+,20-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide?
3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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 470.96 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-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 26762377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).