N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide

C14H21ClN4O2 — CID 56748635

IUPACN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide
SMILESCN1CCN2C[C@@H](NC(=O)CCc3cc(Cl)no3)C[C@H]2C1
InChIInChI=1S/C14H21ClN4O2/c1-18-4-5-19-8-10(6-11(19)9-18)16-14(20)3-2-12-7-13(15)17-21-12/h7,10-11H,2-6,8-9H2,1H3,(H,16,20)/t10-,11-/m0/s1
InChIKeyXETKVGQGVQFDMW-QWRGUYRKSA-N
MW312.80 g/mol
LogP0.77
Rot. Bonds4

About N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide

N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide (PubChem CID 56748635) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide
PubChem CID56748635
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide
SMILESCN1CCN2C[C@@H](NC(=O)CCc3cc(Cl)no3)C[C@H]2C1
InChIInChI=1S/C14H21ClN4O2/c1-18-4-5-19-8-10(6-11(19)9-18)16-14(20)3-2-12-7-13(15)17-21-12/h7,10-11H,2-6,8-9H2,1H3,(H,16,20)/t10-,11-/m0/s1
InChIKeyXETKVGQGVQFDMW-QWRGUYRKSA-N
XLogP0.77
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide (CID 56748635) is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide is CN1CCN2C[C@@H](NC(=O)CCc3cc(Cl)no3)C[C@H]2C1.
What is the InChIKey of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide?
The InChIKey is XETKVGQGVQFDMW-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-18-4-5-19-8-10(6-11(19)9-18)16-14(20)3-2-12-7-13(15)17-21-12/h7,10-11H,2-6,8-9H2,1H3,(H,16,20)/t10-,11-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide?
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide has a molecular weight of 312.80 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chloro-1,2-oxazol-5-yl)propanamide is sourced from PubChem (CID 56748635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).