3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione

C16H17N3O5 — CID 139794480

IUPAC3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione
SMILESCOc1ccc2c(c1)N(C)C1(OC(=O)C(=O)O1)C(C1=NCCN1)C2
InChIInChI=1S/C16H17N3O5/c1-19-12-8-10(22-2)4-3-9(12)7-11(13-17-5-6-18-13)16(19)23-14(20)15(21)24-16/h3-4,8,11H,5-7H2,1-2H3,(H,17,18)
InChIKeyXUWKJZZGQSESER-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.06
Rot. Bonds2

About 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione

3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione (PubChem CID 139794480) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione.

Molecular Properties

Compound Name3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione
PubChem CID139794480
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione
SMILESCOc1ccc2c(c1)N(C)C1(OC(=O)C(=O)O1)C(C1=NCCN1)C2
InChIInChI=1S/C16H17N3O5/c1-19-12-8-10(22-2)4-3-9(12)7-11(13-17-5-6-18-13)16(19)23-14(20)15(21)24-16/h3-4,8,11H,5-7H2,1-2H3,(H,17,18)
InChIKeyXUWKJZZGQSESER-UHFFFAOYSA-N
XLogP0.06
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione?
The IUPAC name of 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione (CID 139794480) is 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione.
What is the SMILES notation for 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione?
The canonical SMILES for 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione is COc1ccc2c(c1)N(C)C1(OC(=O)C(=O)O1)C(C1=NCCN1)C2.
What is the InChIKey of 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione?
The InChIKey is XUWKJZZGQSESER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-19-12-8-10(22-2)4-3-9(12)7-11(13-17-5-6-18-13)16(19)23-14(20)15(21)24-16/h3-4,8,11H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione?
3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione has a molecular weight of 331.33 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4,5-dihydro-1H-imidazol-2-yl)-7'-methoxy-1'-methylspiro[1,3-dioxolane-2,2'-3,4-dihydroquinoline]-4,5-dione is sourced from PubChem (CID 139794480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).