(1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine

C32H40N2O — CID 90670986

IUPAC(1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/c1ccc(Oc3ccc(/N=C4\C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2
InChIInChI=1S/C32H40N2O/c1-29(2)21-15-17-31(29,5)27(19-21)33-23-7-11-25(12-8-23)35-26-13-9-24(10-14-26)34-28-20-22-16-18-32(28,6)30(22,3)4/h7-14,21-22H,15-20H2,1-6H3/b33-27+,34-28+/t21-,22-,31+,32+/m1/s1
InChIKeyKRLUBRACOIOKBQ-FXXUKHRSSA-N
MW468.69 g/mol
LogP9.32
Rot. Bonds4

About (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine

(1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine (PubChem CID 90670986) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine
PubChem CID90670986
Molecular FormulaC32H40N2O
Molecular Weight468.69 g/mol
Exact Mass468.31
IUPAC Name(1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/c1ccc(Oc3ccc(/N=C4\C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2
InChIInChI=1S/C32H40N2O/c1-29(2)21-15-17-31(29,5)27(19-21)33-23-7-11-25(12-8-23)35-26-13-9-24(10-14-26)34-28-20-22-16-18-32(28,6)30(22,3)4/h7-14,21-22H,15-20H2,1-6H3/b33-27+,34-28+/t21-,22-,31+,32+/m1/s1
InChIKeyKRLUBRACOIOKBQ-FXXUKHRSSA-N
XLogP9.32
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine (CID 90670986) is (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/c1ccc(Oc3ccc(/N=C4\C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2.
What is the InChIKey of (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine?
The InChIKey is KRLUBRACOIOKBQ-FXXUKHRSSA-N. The full InChI is InChI=1S/C32H40N2O/c1-29(2)21-15-17-31(29,5)27(19-21)33-23-7-11-25(12-8-23)35-26-13-9-24(10-14-26)34-28-20-22-16-18-32(28,6)30(22,3)4/h7-14,21-22H,15-20H2,1-6H3/b33-27+,34-28+/t21-,22-,31+,32+/m1/s1.
What are the key properties of (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine?
(1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine has a molecular weight of 468.69 g/mol, XLogP of 9.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 90670986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).