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

C24H30N6O3S — CID 25317694

IUPAC3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCSc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4cccnc4)N3C2)c1
InChIInChI=1S/C24H30N6O3S/c1-34-20-6-2-5-17(10-20)28-24(33)29-18-11-21-23(32)27-14-19(30(21)15-18)7-8-22(31)26-13-16-4-3-9-25-12-16/h2-6,9-10,12,18-19,21H,7-8,11,13-15H2,1H3,(H,26,31)(H,27,32)(H2,28,29,33)/t18-,19+,21-/m0/s1
InChIKeyXGFMPPHRKZQJEB-ZVDOUQERSA-N
MW482.61 g/mol
LogP1.96
Rot. Bonds8

About 3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)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-methylsulfanylphenyl)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 25317694) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)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-methylsulfanylphenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID25317694
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCSc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4cccnc4)N3C2)c1
InChIInChI=1S/C24H30N6O3S/c1-34-20-6-2-5-17(10-20)28-24(33)29-18-11-21-23(32)27-14-19(30(21)15-18)7-8-22(31)26-13-16-4-3-9-25-12-16/h2-6,9-10,12,18-19,21H,7-8,11,13-15H2,1H3,(H,26,31)(H,27,32)(H2,28,29,33)/t18-,19+,21-/m0/s1
InChIKeyXGFMPPHRKZQJEB-ZVDOUQERSA-N
XLogP1.96
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)carbamoylamino]-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

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
4-(dimethylamino)-N-[1-oxo-4-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74508787
N-benzyl-3-[7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74443308
3-[(4R,7R,8aS)-7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 163183283
3-[(4R,7S,8aS)-1-oxo-7-(phenylcarbamothioylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-prop-2-ynylpropanamide
CID 26762890
1-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
CID 163138905
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 26762274
3-[7-[(2,4-difluorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
CID 74508599
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
CID 75111454
3-[(4R,7R,8aR)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162908682
N-[1-oxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]furan-2-carboxamide
CID 74508986
N-[4-(3-anilino-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 74508858

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)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-methylsulfanylphenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 25317694) is 3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)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-methylsulfanylphenyl)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-methylsulfanylphenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide is CSc1cccc(NC(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4cccnc4)N3C2)c1.
What is the InChIKey of 3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)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 XGFMPPHRKZQJEB-ZVDOUQERSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-34-20-6-2-5-17(10-20)28-24(33)29-18-11-21-23(32)27-14-19(30(21)15-18)7-8-22(31)26-13-16-4-3-9-25-12-16/h2-6,9-10,12,18-19,21H,7-8,11,13-15H2,1H3,(H,26,31)(H,27,32)(H2,28,29,33)/t18-,19+,21-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)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-methylsulfanylphenyl)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 482.61 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-7-[(3-methylsulfanylphenyl)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 25317694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).