(E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C22H25N5O2 — CID 10524500

IUPAC(E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C22H25N5O2/c1-16(2)26-22(25-15-23)27-19-9-5-7-17(13-19)20(10-3-4-11-21(28)29)18-8-6-12-24-14-18/h5-10,12-14,16H,3-4,11H2,1-2H3,(H,28,29)(H2,25,26,27)/b20-10+
InChIKeyQOIVFTOIMRANMQ-KEBDBYFISA-N
MW391.48 g/mol
LogP4.02
Rot. Bonds8

About (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10524500) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10524500
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C22H25N5O2/c1-16(2)26-22(25-15-23)27-19-9-5-7-17(13-19)20(10-3-4-11-21(28)29)18-8-6-12-24-14-18/h5-10,12-14,16H,3-4,11H2,1-2H3,(H,28,29)(H2,25,26,27)/b20-10+
InChIKeyQOIVFTOIMRANMQ-KEBDBYFISA-N
XLogP4.02
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
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 (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10524500) is (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is QOIVFTOIMRANMQ-KEBDBYFISA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16(2)26-22(25-15-23)27-19-9-5-7-17(13-19)20(10-3-4-11-21(28)29)18-8-6-12-24-14-18/h5-10,12-14,16H,3-4,11H2,1-2H3,(H,28,29)(H2,25,26,27)/b20-10+.
What are the key properties of (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 391.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[(N-cyano-N'-propan-2-ylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10524500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).