6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C25H24N6O2 — CID 54513053

IUPAC6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(=N\Cc1cccnc1)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C25H24N6O2/c26-18-30-25(29-16-19-6-4-12-27-15-19)31-22-9-3-7-20(14-22)23(10-1-2-11-24(32)33)21-8-5-13-28-17-21/h3-10,12-15,17H,1-2,11,16H2,(H,32,33)(H2,29,30,31)
InChIKeyYKMLNPDQLWRQKS-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.20
Rot. Bonds9

About 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 54513053) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID54513053
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(=N\Cc1cccnc1)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C25H24N6O2/c26-18-30-25(29-16-19-6-4-12-27-15-19)31-22-9-3-7-20(14-22)23(10-1-2-11-24(32)33)21-8-5-13-28-17-21/h3-10,12-15,17H,1-2,11,16H2,(H,32,33)(H2,29,30,31)
InChIKeyYKMLNPDQLWRQKS-UHFFFAOYSA-N
XLogP4.20
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid with MolForge

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Related Compounds

(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026
6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 85172165
methyl 6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 54295966
6-[3-[[N-cyano-N'-(2,2-dimethylpropyl)carbamimidoyl]amino]-4-methylphenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54072601
(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10503638
1-cyano-2-(2-methylpropyl)-3-[3-[1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]guanidine
CID 154493112
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54529984
6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54239564
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817633
(Z)-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099614

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 54513053) is 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is N#CN/C(=N\Cc1cccnc1)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is YKMLNPDQLWRQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-18-30-25(29-16-19-6-4-12-27-15-19)31-22-9-3-7-20(14-22)23(10-1-2-11-24(32)33)21-8-5-13-28-17-21/h3-10,12-15,17H,1-2,11,16H2,(H,32,33)(H2,29,30,31).
What are the key properties of 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 440.51 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 54513053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).