N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H19N5O2 — CID 75415485

IUPACN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#Cc1cccnc1NCCNC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C18H19N5O2/c19-11-14-2-1-6-20-17(14)21-7-8-22-18(25)23-9-5-13-3-4-16(24)10-15(13)12-23/h1-4,6,10,24H,5,7-9,12H2,(H,20,21)(H,22,25)
InChIKeyOSQIGGSIBOOMAQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.84
Rot. Bonds4

About N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 75415485) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID75415485
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESN#Cc1cccnc1NCCNC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C18H19N5O2/c19-11-14-2-1-6-20-17(14)21-7-8-22-18(25)23-9-5-13-3-4-16(24)10-15(13)12-23/h1-4,6,10,24H,5,7-9,12H2,(H,20,21)(H,22,25)
InChIKeyOSQIGGSIBOOMAQ-UHFFFAOYSA-N
XLogP1.84
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 75415485) is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#Cc1cccnc1NCCNC(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is OSQIGGSIBOOMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c19-11-14-2-1-6-20-17(14)21-7-8-22-18(25)23-9-5-13-3-4-16(24)10-15(13)12-23/h1-4,6,10,24H,5,7-9,12H2,(H,20,21)(H,22,25).
What are the key properties of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 75415485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).