12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione

C18H21N3O5 — CID 141008750

IUPAC12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione
SMILESC/C=C/Oc1cncc(N2CCCN(C)CC23OC(=O)C=CC(=O)O3)c1
InChIInChI=1S/C18H21N3O5/c1-3-9-24-15-10-14(11-19-12-15)21-8-4-7-20(2)13-18(21)25-16(22)5-6-17(23)26-18/h3,5-6,9-12H,4,7-8,13H2,1-2H3/b9-3+
InChIKeyHDUPVZJELUMGIB-YCRREMRBSA-N
MW359.38 g/mol
LogP1.45
Rot. Bonds3

About 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione

12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione (PubChem CID 141008750) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione.

Molecular Properties

Compound Name12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione
PubChem CID141008750
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione
SMILESC/C=C/Oc1cncc(N2CCCN(C)CC23OC(=O)C=CC(=O)O3)c1
InChIInChI=1S/C18H21N3O5/c1-3-9-24-15-10-14(11-19-12-15)21-8-4-7-20(2)13-18(21)25-16(22)5-6-17(23)26-18/h3,5-6,9-12H,4,7-8,13H2,1-2H3/b9-3+
InChIKeyHDUPVZJELUMGIB-YCRREMRBSA-N
XLogP1.45
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione?
The IUPAC name of 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione (CID 141008750) is 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione.
What is the SMILES notation for 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione?
The canonical SMILES for 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione is C/C=C/Oc1cncc(N2CCCN(C)CC23OC(=O)C=CC(=O)O3)c1.
What is the InChIKey of 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione?
The InChIKey is HDUPVZJELUMGIB-YCRREMRBSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-9-24-15-10-14(11-19-12-15)21-8-4-7-20(2)13-18(21)25-16(22)5-6-17(23)26-18/h3,5-6,9-12H,4,7-8,13H2,1-2H3/b9-3+.
What are the key properties of 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione?
12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione has a molecular weight of 359.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,6-dioxa-8,12-diazaspiro[6.6]tridec-3-ene-2,5-dione is sourced from PubChem (CID 141008750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).