5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile

C25H31N3O4 — CID 171440121

IUPAC5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile
SMILESCOCCCOc1cc2c(nc1OC)-c1c(cc(C#N)c(=O)n1C1CC1)C(C(C)(C)C)C2
InChIInChI=1S/C25H31N3O4/c1-25(2,3)19-12-15-13-20(32-10-6-9-30-4)23(31-5)27-21(15)22-18(19)11-16(14-26)24(29)28(22)17-7-8-17/h11,13,17,19H,6-10,12H2,1-5H3
InChIKeyAQLLKRCMSTVCAP-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.23
Rot. Bonds7

About 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile

5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile (PubChem CID 171440121) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile
PubChem CID171440121
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile
SMILESCOCCCOc1cc2c(nc1OC)-c1c(cc(C#N)c(=O)n1C1CC1)C(C(C)(C)C)C2
InChIInChI=1S/C25H31N3O4/c1-25(2,3)19-12-15-13-20(32-10-6-9-30-4)23(31-5)27-21(15)22-18(19)11-16(14-26)24(29)28(22)17-7-8-17/h11,13,17,19H,6-10,12H2,1-5H3
InChIKeyAQLLKRCMSTVCAP-UHFFFAOYSA-N
XLogP4.23
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile?
The IUPAC name of 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile (CID 171440121) is 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile is COCCCOc1cc2c(nc1OC)-c1c(cc(C#N)c(=O)n1C1CC1)C(C(C)(C)C)C2.
What is the InChIKey of 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile?
The InChIKey is AQLLKRCMSTVCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)19-12-15-13-20(32-10-6-9-30-4)23(31-5)27-21(15)22-18(19)11-16(14-26)24(29)28(22)17-7-8-17/h11,13,17,19H,6-10,12H2,1-5H3.
What are the key properties of 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile?
5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile has a molecular weight of 437.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 171440121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).