N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide

C20H20N6O — CID 142483411

IUPACN-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3ccccc3cn2)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C20H20N6O/c1-13(2)26(12-21)19(22)16-8-5-9-18(24-16)25-20(27)17-10-14-6-3-4-7-15(14)11-23-17/h3-13,21-22H,1-2H3,(H,24,25,27)/b21-12+,22-19-
InChIKeyUTZYVZOTWMNAAV-RQYUSLAUSA-N
MW360.42 g/mol
LogP3.52
Rot. Bonds5

About N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide

N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide (PubChem CID 142483411) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide
PubChem CID142483411
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC NameN-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3ccccc3cn2)n1)N(/C=N/[H])C(C)C
InChIInChI=1S/C20H20N6O/c1-13(2)26(12-21)19(22)16-8-5-9-18(24-16)25-20(27)17-10-14-6-3-4-7-15(14)11-23-17/h3-13,21-22H,1-2H3,(H,24,25,27)/b21-12+,22-19-
InChIKeyUTZYVZOTWMNAAV-RQYUSLAUSA-N
XLogP3.52
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide (CID 142483411) is N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide is [H]/N=C(/c1cccc(NC(=O)c2cc3ccccc3cn2)n1)N(/C=N/[H])C(C)C.
What is the InChIKey of N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide?
The InChIKey is UTZYVZOTWMNAAV-RQYUSLAUSA-N. The full InChI is InChI=1S/C20H20N6O/c1-13(2)26(12-21)19(22)16-8-5-9-18(24-16)25-20(27)17-10-14-6-3-4-7-15(14)11-23-17/h3-13,21-22H,1-2H3,(H,24,25,27)/b21-12+,22-19-.
What are the key properties of N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide?
N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 142483411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).