N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide

C20H24N6 — CID 137229969

IUPACN-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide
SMILESCC(C)CC(CCC/N=C/NC#N)c1cc[nH]c2cnc3nccc3c12
InChIInChI=1S/C20H24N6/c1-14(2)10-15(4-3-7-22-13-23-12-21)16-5-8-24-18-11-26-20-17(19(16)18)6-9-25-20/h5-6,8-9,11,13-15,24H,3-4,7,10H2,1-2H3,(H,22,23)
InChIKeyIVKPNVJXSQBAGE-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.12
Rot. Bonds8

About N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide

N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide (PubChem CID 137229969) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide
PubChem CID137229969
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC NameN-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide
SMILESCC(C)CC(CCC/N=C/NC#N)c1cc[nH]c2cnc3nccc3c12
InChIInChI=1S/C20H24N6/c1-14(2)10-15(4-3-7-22-13-23-12-21)16-5-8-24-18-11-26-20-17(19(16)18)6-9-25-20/h5-6,8-9,11,13-15,24H,3-4,7,10H2,1-2H3,(H,22,23)
InChIKeyIVKPNVJXSQBAGE-UHFFFAOYSA-N
XLogP4.12
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide?
The IUPAC name of N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide (CID 137229969) is N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide.
What is the SMILES notation for N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide?
The canonical SMILES for N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide is CC(C)CC(CCC/N=C/NC#N)c1cc[nH]c2cnc3nccc3c12.
What is the InChIKey of N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide?
The InChIKey is IVKPNVJXSQBAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-14(2)10-15(4-3-7-22-13-23-12-21)16-5-8-24-18-11-26-20-17(19(16)18)6-9-25-20/h5-6,8-9,11,13-15,24H,3-4,7,10H2,1-2H3,(H,22,23).
What are the key properties of N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide?
N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide has a molecular weight of 348.45 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[6-methyl-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)heptyl]methanimidamide is sourced from PubChem (CID 137229969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).