(E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C25H27N5O2 — CID 10646254

IUPAC(E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)(C)NC(Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)=C(C#N)C#N
InChIInChI=1S/C25H27N5O2/c1-25(2,3)30-24(20(15-26)16-27)29-21-10-6-8-18(14-21)22(11-4-5-12-23(31)32)19-9-7-13-28-17-19/h6-11,13-14,17,29-30H,4-5,12H2,1-3H3,(H,31,32)/b22-11+
InChIKeyJEJFHDDECMACOD-SSDVNMTOSA-N
MW429.52 g/mol
LogP4.83
Rot. Bonds9

About (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10646254) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10646254
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)(C)NC(Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)=C(C#N)C#N
InChIInChI=1S/C25H27N5O2/c1-25(2,3)30-24(20(15-26)16-27)29-21-10-6-8-18(14-21)22(11-4-5-12-23(31)32)19-9-7-13-28-17-19/h6-11,13-14,17,29-30H,4-5,12H2,1-3H3,(H,31,32)/b22-11+
InChIKeyJEJFHDDECMACOD-SSDVNMTOSA-N
XLogP4.83
TPSA121.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10646254) is (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)(C)NC(Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)=C(C#N)C#N.
What is the InChIKey of (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is JEJFHDDECMACOD-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-25(2,3)30-24(20(15-26)16-27)29-21-10-6-8-18(14-21)22(11-4-5-12-23(31)32)19-9-7-13-28-17-19/h6-11,13-14,17,29-30H,4-5,12H2,1-3H3,(H,31,32)/b22-11+.
What are the key properties of (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 429.52 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[1-(tert-butylamino)-2,2-dicyanoethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10646254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).