N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H19N5O — CID 53499957

IUPACN-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCNc1cnccn1)N1CCc2ccccc2C1
InChIInChI=1S/C16H19N5O/c22-16(20-9-8-19-15-11-17-6-7-18-15)21-10-5-13-3-1-2-4-14(13)12-21/h1-4,6-7,11H,5,8-10,12H2,(H,18,19)(H,20,22)
InChIKeyPXLCIXTVGWFYEX-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.66
Rot. Bonds4

About N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 53499957) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID53499957
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC NameN-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCNc1cnccn1)N1CCc2ccccc2C1
InChIInChI=1S/C16H19N5O/c22-16(20-9-8-19-15-11-17-6-7-18-15)21-10-5-13-3-1-2-4-14(13)12-21/h1-4,6-7,11H,5,8-10,12H2,(H,18,19)(H,20,22)
InChIKeyPXLCIXTVGWFYEX-UHFFFAOYSA-N
XLogP1.66
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 53499957) is N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NCCNc1cnccn1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PXLCIXTVGWFYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c22-16(20-9-8-19-15-11-17-6-7-18-15)21-10-5-13-3-1-2-4-14(13)12-21/h1-4,6-7,11H,5,8-10,12H2,(H,18,19)(H,20,22).
What are the key properties of N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(pyrazin-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 53499957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).