(E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C25H27N3O4 — CID 10741449

IUPAC(E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)(C)Nc1c(Nc2cccc(/C(=C\CCCC(=O)O)c3cccnc3)c2)c(=O)c1=O
InChIInChI=1S/C25H27N3O4/c1-25(2,3)28-22-21(23(31)24(22)32)27-18-10-6-8-16(14-18)19(11-4-5-12-20(29)30)17-9-7-13-26-15-17/h6-11,13-15,27-28H,4-5,12H2,1-3H3,(H,29,30)/b19-11+
InChIKeyVICNFVKMEAIXSQ-YBFXNURJSA-N
MW433.51 g/mol
LogP4.32
Rot. Bonds9

About (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10741449) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10741449
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)(C)Nc1c(Nc2cccc(/C(=C\CCCC(=O)O)c3cccnc3)c2)c(=O)c1=O
InChIInChI=1S/C25H27N3O4/c1-25(2,3)28-22-21(23(31)24(22)32)27-18-10-6-8-16(14-18)19(11-4-5-12-20(29)30)17-9-7-13-26-15-17/h6-11,13-15,27-28H,4-5,12H2,1-3H3,(H,29,30)/b19-11+
InChIKeyVICNFVKMEAIXSQ-YBFXNURJSA-N
XLogP4.32
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10741449) is (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)(C)Nc1c(Nc2cccc(/C(=C\CCCC(=O)O)c3cccnc3)c2)c(=O)c1=O.
What is the InChIKey of (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is VICNFVKMEAIXSQ-YBFXNURJSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,3)28-22-21(23(31)24(22)32)27-18-10-6-8-16(14-18)19(11-4-5-12-20(29)30)17-9-7-13-26-15-17/h6-11,13-15,27-28H,4-5,12H2,1-3H3,(H,29,30)/b19-11+.
What are the key properties of (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10741449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).