N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide

C16H21N3O — CID 139018784

IUPACN-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H21N3O/c1-2-16(20)17-13-5-7-14(8-6-13)19-11-10-18-9-3-4-15(18)12-19/h2,5-8,15H,1,3-4,9-12H2,(H,17,20)
InChIKeyLXTAOOGQYAHCGU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.10
Rot. Bonds3

About N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide

N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide (PubChem CID 139018784) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide
PubChem CID139018784
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C16H21N3O/c1-2-16(20)17-13-5-7-14(8-6-13)19-11-10-18-9-3-4-15(18)12-19/h2,5-8,15H,1,3-4,9-12H2,(H,17,20)
InChIKeyLXTAOOGQYAHCGU-UHFFFAOYSA-N
XLogP2.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide (CID 139018784) is N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CCN3CCCC3C2)cc1.
What is the InChIKey of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide?
The InChIKey is LXTAOOGQYAHCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-16(20)17-13-5-7-14(8-6-13)19-11-10-18-9-3-4-15(18)12-19/h2,5-8,15H,1,3-4,9-12H2,(H,17,20).
What are the key properties of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide?
N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 139018784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).