(8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C23H30N4O4 — CID 16681837

IUPAC(8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O
InChIInChI=1S/C23H30N4O4/c1-4-5-6-10-20(28)25-17-9-7-8-16(11-17)18-12-23(31-26-18)13-19(21(24)29)27(14-23)22(30)15(2)3/h7-9,11,19H,2,4-6,10,12-14H2,1,3H3,(H2,24,29)(H,25,28)/t19-,23?/m0/s1
InChIKeyVVJWWRSTRZGPSL-HSTJUUNISA-N
MW426.52 g/mol
LogP2.73
Rot. Bonds8

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

(8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681837) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16681837
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O
InChIInChI=1S/C23H30N4O4/c1-4-5-6-10-20(28)25-17-9-7-8-16(11-17)18-12-23(31-26-18)13-19(21(24)29)27(14-23)22(30)15(2)3/h7-9,11,19H,2,4-6,10,12-14H2,1,3H3,(H2,24,29)(H,25,28)/t19-,23?/m0/s1
InChIKeyVVJWWRSTRZGPSL-HSTJUUNISA-N
XLogP2.73
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681837) is (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O.
What is the InChIKey of (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is VVJWWRSTRZGPSL-HSTJUUNISA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-5-6-10-20(28)25-17-9-7-8-16(11-17)18-12-23(31-26-18)13-19(21(24)29)27(14-23)22(30)15(2)3/h7-9,11,19H,2,4-6,10,12-14H2,1,3H3,(H2,24,29)(H,25,28)/t19-,23?/m0/s1.
What are the key properties of (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-[3-(hexanoylamino)phenyl]-7-(2-methylprop-2-enoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).