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

C25H24N6O2 — CID 10503252

IUPAC(E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(=N\Cc1cccnc1)Nc1cccc(/C(=C\CCCC(=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)/b23-10+
InChIKeyYKMLNPDQLWRQKS-AUEPDCJTSA-N
MW440.51 g/mol
LogP4.20
Rot. Bonds9

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

(E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10503252) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10503252
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name(E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESN#CN/C(=N\Cc1cccnc1)Nc1cccc(/C(=C\CCCC(=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)/b23-10+
InChIKeyYKMLNPDQLWRQKS-AUEPDCJTSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10503252) is (E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-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(=C\CCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is YKMLNPDQLWRQKS-AUEPDCJTSA-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)/b23-10+.
What are the key properties of (E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-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 (E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10503252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).