CID 155750151

C22H21KN6O — CID 155750151

IUPAC—
SMILESCC(N/[C-]=C/N=C1/C=[N+](C)[CH-]1)c1cccc(NC(=O)c2cnc3cc[nH]c3c2)c1.[K+]
InChIInChI=1S/C22H21N6O.K/c1-15(23-8-9-24-19-13-28(2)14-19)16-4-3-5-18(10-16)27-22(29)17-11-21-20(26-12-17)6-7-25-21;/h3-7,9-15,23,25H,1-2H3,(H,27,29);/q-1;+1
InChIKeyJALDLUFYHHQXBO-UHFFFAOYSA-N
MW424.55 g/mol
LogP0.07
Rot. Bonds6

About CID 155750151

CID 155750151 (PubChem CID 155750151) has the molecular formula C22H21KN6O and a molecular weight of 424.55 g/mol.

Molecular Properties

Compound NameCID 155750151
PubChem CID155750151
Molecular FormulaC22H21KN6O
Molecular Weight424.55 g/mol
Exact Mass424.14
IUPAC Name—
SMILESCC(N/[C-]=C/N=C1/C=[N+](C)[CH-]1)c1cccc(NC(=O)c2cnc3cc[nH]c3c2)c1.[K+]
InChIInChI=1S/C22H21N6O.K/c1-15(23-8-9-24-19-13-28(2)14-19)16-4-3-5-18(10-16)27-22(29)17-11-21-20(26-12-17)6-7-25-21;/h3-7,9-15,23,25H,1-2H3,(H,27,29);/q-1;+1
InChIKeyJALDLUFYHHQXBO-UHFFFAOYSA-N
XLogP0.07
TPSA85.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155750151?
The IUPAC name of CID 155750151 (CID 155750151) is not available.
What is the SMILES notation for CID 155750151?
The canonical SMILES for CID 155750151 is CC(N/[C-]=C/N=C1/C=[N+](C)[CH-]1)c1cccc(NC(=O)c2cnc3cc[nH]c3c2)c1.[K+].
What is the InChIKey of CID 155750151?
The InChIKey is JALDLUFYHHQXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N6O.K/c1-15(23-8-9-24-19-13-28(2)14-19)16-4-3-5-18(10-16)27-22(29)17-11-21-20(26-12-17)6-7-25-21;/h3-7,9-15,23,25H,1-2H3,(H,27,29);/q-1;+1.
What are the key properties of CID 155750151?
CID 155750151 has a molecular weight of 424.55 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155750151 is sourced from PubChem (CID 155750151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).