(8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C22H27N5O4 — CID 16745479

IUPAC(8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1
InChIInChI=1S/C22H27N5O4/c1-2-3-4-8-19(28)25-16-7-5-6-15(11-16)17-12-22(31-26-17)13-18(21(24)30)27(14-22)20(29)9-10-23/h5-7,11,18H,2-4,8-9,12-14H2,1H3,(H2,24,30)(H,25,28)/t18-,22?/m1/s1
InChIKeyFERHLTXDCGFPRD-ZZWBGTBQSA-N
MW425.49 g/mol
LogP2.07
Rot. Bonds8

About (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16745479) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16745479
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESCCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1
InChIInChI=1S/C22H27N5O4/c1-2-3-4-8-19(28)25-16-7-5-6-15(11-16)17-12-22(31-26-17)13-18(21(24)30)27(14-22)20(29)9-10-23/h5-7,11,18H,2-4,8-9,12-14H2,1H3,(H2,24,30)(H,25,28)/t18-,22?/m1/s1
InChIKeyFERHLTXDCGFPRD-ZZWBGTBQSA-N
XLogP2.07
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16745479) is (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1.
What is the InChIKey of (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is FERHLTXDCGFPRD-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-2-3-4-8-19(28)25-16-7-5-6-15(11-16)17-12-22(31-26-17)13-18(21(24)30)27(14-22)20(29)9-10-23/h5-7,11,18H,2-4,8-9,12-14H2,1H3,(H2,24,30)(H,25,28)/t18-,22?/m1/s1.
What are the key properties of (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16745479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).