N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide

C26H31FN6O2 — CID 123704006

IUPACN-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide
SMILES[H]/N=C1\N(C)CN(c2ccc(C#N)cc2)C12CCN(C(=O)CNC(=O)C(C=C)=C(F)C(C)=CC)CC2
InChIInChI=1S/C26H31FN6O2/c1-5-18(3)23(27)21(6-2)24(35)30-16-22(34)32-13-11-26(12-14-32)25(29)31(4)17-33(26)20-9-7-19(15-28)8-10-20/h5-10,29H,2,11-14,16-17H2,1,3-4H3,(H,30,35)/b18-5?,23-21?,29-25-
InChIKeyKXEFJABEWYZVRJ-XEQOQYIASA-N
MW478.57 g/mol
LogP3.10
Rot. Bonds6

About N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide

N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide (PubChem CID 123704006) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide.

Molecular Properties

Compound NameN-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide
PubChem CID123704006
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC NameN-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide
SMILES[H]/N=C1\N(C)CN(c2ccc(C#N)cc2)C12CCN(C(=O)CNC(=O)C(C=C)=C(F)C(C)=CC)CC2
InChIInChI=1S/C26H31FN6O2/c1-5-18(3)23(27)21(6-2)24(35)30-16-22(34)32-13-11-26(12-14-32)25(29)31(4)17-33(26)20-9-7-19(15-28)8-10-20/h5-10,29H,2,11-14,16-17H2,1,3-4H3,(H,30,35)/b18-5?,23-21?,29-25-
InChIKeyKXEFJABEWYZVRJ-XEQOQYIASA-N
XLogP3.10
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide?
The IUPAC name of N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide (CID 123704006) is N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide.
What is the SMILES notation for N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide?
The canonical SMILES for N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide is [H]/N=C1\N(C)CN(c2ccc(C#N)cc2)C12CCN(C(=O)CNC(=O)C(C=C)=C(F)C(C)=CC)CC2.
What is the InChIKey of N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide?
The InChIKey is KXEFJABEWYZVRJ-XEQOQYIASA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-5-18(3)23(27)21(6-2)24(35)30-16-22(34)32-13-11-26(12-14-32)25(29)31(4)17-33(26)20-9-7-19(15-28)8-10-20/h5-10,29H,2,11-14,16-17H2,1,3-4H3,(H,30,35)/b18-5?,23-21?,29-25-.
What are the key properties of N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide?
N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide has a molecular weight of 478.57 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-cyanophenyl)-4-imino-3-methyl-1,3,8-triazaspiro[4.5]decan-8-yl]-2-oxoethyl]-2-ethenyl-3-fluoro-4-methylhexa-2,4-dienamide is sourced from PubChem (CID 123704006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).