(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C20H20N4O2 — CID 98155406

IUPAC(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@H](CCCC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C20H20N4O2/c1-3-4-10-15-20(13-23)17(24)26-18(2,25-15)16(19(20,11-21)12-22)14-8-6-5-7-9-14/h5-9,15-16,24H,3-4,10H2,1-2H3/b24-17-/t15-,16+,18-,20-/m1/s1
InChIKeySCYCBLSAQGJWEG-CEXMHBANSA-N
MW348.41 g/mol
LogP3.63
Rot. Bonds4

About (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 98155406) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID98155406
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\O[C@@]2(C)O[C@H](CCCC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1
InChIInChI=1S/C20H20N4O2/c1-3-4-10-15-20(13-23)17(24)26-18(2,25-15)16(19(20,11-21)12-22)14-8-6-5-7-9-14/h5-9,15-16,24H,3-4,10H2,1-2H3/b24-17-/t15-,16+,18-,20-/m1/s1
InChIKeySCYCBLSAQGJWEG-CEXMHBANSA-N
XLogP3.63
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile with MolForge

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Related Compounds

(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131433
(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131405
(1R,3S,5S,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124767101
(1S,3S,5R,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 7106917
(1S,4R,5R,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124577342
(1R,4S,5S,7R)-3-imino-5-(4-methoxyphenyl)-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 23306827
(1S,3R,4R,7R)-3-(furan-2-yl)-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98055743
(1R,4S,5S,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124716414
(1R,4S,5R,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131809
6-imino-1,8-dimethyl-3-octyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391507
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391631

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 98155406) is (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\O[C@@]2(C)O[C@H](CCCC)[C@@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1.
What is the InChIKey of (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is SCYCBLSAQGJWEG-CEXMHBANSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-3-4-10-15-20(13-23)17(24)26-18(2,25-15)16(19(20,11-21)12-22)14-8-6-5-7-9-14/h5-9,15-16,24H,3-4,10H2,1-2H3/b24-17-/t15-,16+,18-,20-/m1/s1.
What are the key properties of (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
(1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7R)-3-butyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 98155406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).